CID 52931506

3beta,6alpha-dihydroxy-5alpha-androst-9(11)-en-17-one

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CC[C@@H](C[C@@H]1[C@H](C[C@@H]3C2=CC[C@]4([C@H]3CCC4=O)C)O)O
InChI
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h6,11-13,15-16,20-21H,3-5,7-10H2,1-2H3/t11-,12-,13-,15+,16-,18+,19-/m0/s1
InChIKey
XPZLHFVJJIIHPB-JBKBKXHMSA-N
Compound name
(3S,5S,6S,8S,10S,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.20386 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.5
[M+Na]+ 327.19308 180.5
[M-H]- 303.19658 176.7
[M+NH4]+ 322.23768 197.2
[M+K]+ 343.16702 174.5
[M+H-H2O]+ 287.20112 169.3
[M+HCOO]- 349.20206 182.8
[M+CH3COO]- 363.21771 183.5
[M+Na-2H]- 325.17853 174.8
[M]+ 304.20331 167.4
[M]- 304.20441 167.4
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.