CID 5284107

3,7,12-trioxo-5beta-chol-1-en-24-oic acid

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(C=CC(=O)C4)C)C
InChI
InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey
NSZARVPLZQBVHT-KLRNGDHRSA-N
Compound name
(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 195.4
[M+Na]+ 423.21420 200.0
[M-H]- 399.21770 198.1
[M+NH4]+ 418.25880 214.3
[M+K]+ 439.18814 195.0
[M+H-H2O]+ 383.22224 190.4
[M+HCOO]- 445.22318 202.1
[M+CH3COO]- 459.23883 225.2
[M+Na-2H]- 421.19965 191.9
[M]+ 400.22443 191.7
[M]- 400.22553 191.7
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.