CID 131753128

148132-92-7

Structural Information

Molecular Formula
C49H38O28
SMILES
C1C(C(OC2=C1C(=CC(=C2C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI
InChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)33(61)37(28)65/h1-3,5-9,25-26,40-41,43-45,50-68H,4,10H2
InChIKey
XSWKCRGTEVOEIG-UHFFFAOYSA-N
Compound name
10-[11-[[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]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

1074.1549 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.1622 311.3
[M+Na]+ 1097.1441 314.4
[M+NH4]+ 1092.1887 314.3
[M+K]+ 1113.1181 319.9
[M-H]- 1073.1476 310.9
[M+Na-2H]- 1095.1296 335.2
[M]+ 1074.1544 313.5
[M]- 1074.1554 313.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe