CID 482534

3-o-suberoyloleanolic acid

Structural Information

Molecular Formula
C38H60O6
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)CCCCCCC(=O)O
InChI
InChI=1S/C38H60O6/c1-33(2)20-22-38(32(42)43)23-21-36(6)25(26(38)24-33)14-15-28-35(5)18-17-29(34(3,4)27(35)16-19-37(28,36)7)44-31(41)13-11-9-8-10-12-30(39)40/h14,26-29H,8-13,15-24H2,1-7H3,(H,39,40)(H,42,43)/t26?,27?,28?,29-,35-,36+,37+,38-/m0/s1
InChIKey
HQHZRANGCKYBEF-KACBEXEZSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(7-carboxyheptanoyloxy)-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

612.43896 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.44624 246.3
[M+Na]+ 635.42818 247.0
[M-H]- 611.43168 244.5
[M+NH4]+ 630.47278 261.4
[M+K]+ 651.40212 242.9
[M+H-H2O]+ 595.43622 237.5
[M+HCOO]- 657.43716 239.4
[M+CH3COO]- 671.45281 263.2
[M+Na-2H]- 633.41363 242.6
[M]+ 612.43841 242.8
[M]- 612.43951 242.8
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

No patent data available for this compound.