CID 163081645

[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11r,12r)-12-[(10r,11s)-11-[[(3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-chromen-8-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C83H62O50
SMILES
C1[C@H](C(OC2=C1C(=CC(=C2C([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1
InChIKey
HVRIHMHFMAINAY-PJXRUGNLSA-N
Compound name
[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12R)-12-[(10R,11S)-11-[[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1858.2308 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1859.2381 399.8
[M+Na]+ 1881.2200 404.8
[M+NH4]+ 1876.2646 403.7
[M+K]+ 1897.1940 394.4
[M-H]- 1857.2235 403.5
[M+Na-2H]- 1879.2055 418.1
[M]+ 1858.2303 404.2
[M]- 1858.2313 404.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.