CID 5284012

1,3,7-trioxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(C(=O)CC(=O)C4)C)C
InChI
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKey
VPDKHLKMMUNLNL-QKIUUDMISA-N
Compound name
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-1,3,7-trioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.24063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 196.6
[M+Na]+ 425.22985 200.2
[M-H]- 401.23335 198.7
[M+NH4]+ 420.27445 215.2
[M+K]+ 441.20379 195.2
[M+H-H2O]+ 385.23789 191.7
[M+HCOO]- 447.23883 201.7
[M+CH3COO]- 461.25448 225.7
[M+Na-2H]- 423.21530 192.1
[M]+ 402.24008 191.4
[M]- 402.24118 191.4
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.