CID 131752639

Mfcd23379924

Structural Information

Molecular Formula
C60H98O28
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C
InChI
InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3
InChIKey
WMSZDXQCLFUBAQ-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1266.6245 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.6318 353.1
[M+Na]+ 1289.6137 355.6
[M-H]- 1265.6172 350.4
[M+NH4]+ 1284.6583 353.6
[M+K]+ 1305.5877 347.4
[M+H-H2O]+ 1249.6218 353.8
[M+HCOO]- 1311.6227 353.0
[M+CH3COO]- 1325.6384 353.9
[M+Na-2H]- 1287.5992 380.7
[M]+ 1266.6240 353.5
[M]- 1266.6250 353.5
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.