CID 131752608

Bersimoside i

Structural Information

Molecular Formula
C60H98O28
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78)
InChIKey
OGJALRFDUFLIDX-UHFFFAOYSA-N
Compound name
6-[[9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1266.6245 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.631776 353.4
[M+Na]+ 1289.613718 356.4
[M-H]- 1265.617224 351.0
[M+NH4]+ 1284.658323 354.1
[M+K]+ 1305.587658 347.7
[M+H-H2O]+ 1249.621760 354.6
[M+HCOO]- 1311.622701 353.5
[M+CH3COO]- 1325.638351 354.5
[M+Na-2H]- 1287.599166 381.5
[M]+ 1266.62395142 354.4
[M]- 1266.62504858 354.4
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

No patent data available for this compound.