CID 171118650

(17s)-4,6-androstadiene-3,12-dione-17-carboxylic acid

Structural Information

Molecular Formula
C20H24O4
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4C(=O)O)C
InChI
InChI=1S/C20H24O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)17(22)10-16(13)19/h3-4,9,13-16H,5-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16-,19-,20-/m0/s1
InChIKey
AFILPLGUKWMJRY-GHPQEMMVSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.174726 177.0
[M+Na]+ 351.156668 183.9
[M-H]- 327.160174 180.8
[M+NH4]+ 346.201273 199.0
[M+K]+ 367.130608 178.5
[M+H-H2O]+ 311.164710 171.6
[M+HCOO]- 373.165651 187.4
[M+CH3COO]- 387.181301 209.2
[M+Na-2H]- 349.142116 177.4
[M]+ 328.16690142 172.8
[M]- 328.16799858 172.8
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.