CID 5284151

(22e)-12alpha-hydroxy-3-oxochola-1,4,22-trien-24-oic acid

Structural Information

Molecular Formula
C24H32O4
SMILES
C[C@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C
InChI
InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9-12,14,17-21,26H,5-8,13H2,1-3H3,(H,27,28)/b9-4+/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey
NFZQJIVASWKOGO-JMAHDSSHSA-N
Compound name
(E,4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.23007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23735 195.2
[M+Na]+ 407.21929 199.6
[M-H]- 383.22279 196.8
[M+NH4]+ 402.26389 214.2
[M+K]+ 423.19323 193.4
[M+H-H2O]+ 367.22733 190.0
[M+HCOO]- 429.22827 201.6
[M+CH3COO]- 443.24392 219.0
[M+Na-2H]- 405.20474 192.2
[M]+ 384.22952 189.9
[M]- 384.23062 189.9
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

patents stripe