CID 18632991

Finasteride carboxylic acid

Structural Information

Molecular Formula
C23H34N2O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C(=O)O)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
InChI
InChI=1S/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-,16+,17+,22-,23+/m0/s1
InChIKey
OFTBMAPJHKDDJV-MKMSXTRJSA-N
Compound name
2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

402.25186 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.25914 195.7
[M+Na]+ 425.24108 200.0
[M+NH4]+ 420.28568 203.9
[M+K]+ 441.21502 194.7
[M-H]- 401.24458 194.3
[M+Na-2H]- 423.22653 195.0
[M]+ 402.25131 195.6
[M]- 402.25241 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe