CID 5283919

5beta-chol-11-en-24-oic acid

Structural Information

Molecular Formula
C24H38O2
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-21H,4-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
AJPSTQMYBCEBQR-LVVAJZGHSA-N
Compound name
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.28717 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.29445 194.8
[M+Na]+ 381.27639 196.5
[M-H]- 357.27989 196.5
[M+NH4]+ 376.32099 215.0
[M+K]+ 397.25033 190.6
[M+H-H2O]+ 341.28443 188.2
[M+HCOO]- 403.28537 200.6
[M+CH3COO]- 417.30102 216.7
[M+Na-2H]- 379.26184 191.2
[M]+ 358.28662 187.1
[M]- 358.28772 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.