CID 16130313

Isorugosin d

Structural Information

Molecular Formula
C82H58O52
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C=CC(=C2O)O)C(=O)O1)O)O)O
InChI
InChI=1S/C82H58O52/c83-28-2-1-22-44(53(28)101)46-24(12-38(93)55(103)60(46)108)77(118)127-65-42(16-122-75(22)116)126-82(70(132-74(115)21-9-35(90)52(100)36(91)10-21)67(65)129-71(112)18-3-29(84)49(97)30(85)4-18)134-80(121)27-14-40(95)57(105)63(111)64(27)124-41-15-25-47(61(109)58(41)106)45-23(11-37(92)54(102)59(45)107)76(117)123-17-43-66(128-78(25)119)68(130-72(113)19-5-31(86)50(98)32(87)6-19)69(131-73(114)20-7-33(88)51(99)34(89)8-20)81(125-43)133-79(120)26-13-39(94)56(104)62(110)48(26)96/h1-15,42-43,65-70,81-111H,16-17H2
InChIKey
RRKSLFYXWXKOPJ-UHFFFAOYSA-N
Compound name
[3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[2,3,4-trihydroxy-6-[[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxycarbonyl]phenoxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2,3,4,5-tetrahydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1874.1895 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1875.1968 371.9
[M+Na]+ 1897.1787 387.9
[M-H]- 1873.1822 388.2
[M+NH4]+ 1892.2233 379.4
[M+K]+ 1913.1527 366.9
[M+H-H2O]+ 1857.1868 364.9
[M+HCOO]- 1919.1877 377.6
[M+CH3COO]- 1933.2034 376.8
[M+Na-2H]- 1895.1642 396.3
[M]+ 1874.1890 383.8
[M]- 1874.1900 383.8
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