CID 5283886

Avicholic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](CCC(=O)O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1
InChIKey
PFMAXGIVRQIQPX-JSFQCDATSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

94
Patents

408.28757 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 202.5
[M+Na]+ 431.27679 204.2
[M-H]- 407.28029 200.5
[M+NH4]+ 426.32139 219.2
[M+K]+ 447.25073 198.9
[M+H-H2O]+ 391.28483 198.7
[M+HCOO]- 453.28577 202.5
[M+CH3COO]- 467.30142 221.4
[M+Na-2H]- 429.26224 196.9
[M]+ 408.28702 194.4
[M]- 408.28812 194.4
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

patents stripe