CID 482535

3-o-sebacoyloleanolic acid

Structural Information

Molecular Formula
C40H64O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C40H64O6/c1-35(2)22-24-40(34(44)45)25-23-38(6)27(28(40)26-35)16-17-30-37(5)20-19-31(36(3,4)29(37)18-21-39(30,38)7)46-33(43)15-13-11-9-8-10-12-14-32(41)42/h16,28-31H,8-15,17-26H2,1-7H3,(H,41,42)(H,44,45)/t28?,29?,30?,31-,37-,38+,39+,40-/m0/s1
InChIKey
KXPVBJBNIYQFLG-OXSCXJNISA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(9-carboxynonanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

640.4703 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.47758 253.4
[M+Na]+ 663.45952 253.2
[M-H]- 639.46302 251.1
[M+NH4]+ 658.50412 267.4
[M+K]+ 679.43346 248.9
[M+H-H2O]+ 623.46756 244.4
[M+HCOO]- 685.46850 245.8
[M+CH3COO]- 699.48415 268.4
[M+Na-2H]- 661.44497 248.9
[M]+ 640.46975 250.4
[M]- 640.47085 250.4
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.