CID 482536

3-o-(6'-o-methyladipoyl)oleanolic acid

Structural Information

Molecular Formula
C37H58O6
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)CCCCC(=O)OC
InChI
InChI=1S/C37H58O6/c1-32(2)19-21-37(31(40)41)22-20-35(6)24(25(37)23-32)13-14-27-34(5)17-16-28(33(3,4)26(34)15-18-36(27,35)7)43-30(39)12-10-9-11-29(38)42-8/h13,25-28H,9-12,14-23H2,1-8H3,(H,40,41)/t25?,26?,27?,28-,34-,35+,36+,37-/m0/s1
InChIKey
AAUDBVTVQZUJQN-WOEZGYBDSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(6-methoxy-6-oxohexanoyl)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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.42334 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43062 241.5
[M+Na]+ 621.41256 243.0
[M-H]- 597.41606 241.4
[M+NH4]+ 616.45716 258.0
[M+K]+ 637.38650 239.7
[M+H-H2O]+ 581.42060 232.3
[M+HCOO]- 643.42154 236.5
[M+CH3COO]- 657.43719 261.8
[M+Na-2H]- 619.39801 238.6
[M]+ 598.42279 239.2
[M]- 598.42389 239.2
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.