CID 9818495

3-oxo-4-aza-5alpha-androstane-17beta-carboxylic acid

Structural Information

Molecular Formula
C19H29NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(CCC(=O)N4)C
InChI
InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
InChIKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
Compound name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

319.21475 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22203 180.0
[M+Na]+ 342.20397 183.8
[M-H]- 318.20747 179.8
[M+NH4]+ 337.24857 199.9
[M+K]+ 358.17791 178.1
[M+H-H2O]+ 302.21201 173.7
[M+HCOO]- 364.21295 184.6
[M+CH3COO]- 378.22860 187.1
[M+Na-2H]- 340.18942 178.5
[M]+ 319.21420 170.1
[M]- 319.21530 170.1
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.