CID 5284079

3-oxo-5beta-chola-7,9(11)-dien-24-oic acid

Structural Information

Molecular Formula
C24H34O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h6,11,15-16,19-20H,4-5,7-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,19-,20+,23+,24-/m1/s1
InChIKey
WWKFKTTWNZBSEM-VWSJZJABSA-N
Compound name
(4R)-4-[(5R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2508 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.25808 194.2
[M+Na]+ 393.24002 197.9
[M-H]- 369.24352 196.7
[M+NH4]+ 388.28462 214.1
[M+K]+ 409.21396 192.1
[M+H-H2O]+ 353.24806 188.0
[M+HCOO]- 415.24900 201.8
[M+CH3COO]- 429.26465 219.0
[M+Na-2H]- 391.22547 191.5
[M]+ 370.25025 189.3
[M]- 370.25135 189.3
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.