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]+ 329.17473 177.0
[M+Na]+ 351.15667 183.9
[M-H]- 327.16017 180.8
[M+NH4]+ 346.20127 199.0
[M+K]+ 367.13061 178.5
[M+H-H2O]+ 311.16471 171.6
[M+HCOO]- 373.16565 187.4
[M+CH3COO]- 387.18130 209.2
[M+Na-2H]- 349.14212 177.4
[M]+ 328.16690 172.8
[M]- 328.16800 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.