CID 102030

16alpha-hydroxydehydroepiandrosterone

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O
InChI
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1
InChIKey
QQIVKFZWLZJXJT-DNKQKWOHSA-N
Compound name
(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

216
Patents

304.20386 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.3
[M+Na]+ 327.19308 183.0
[M+NH4]+ 322.23768 186.3
[M+K]+ 343.16702 174.5
[M-H]- 303.19658 176.0
[M+Na-2H]- 325.17853 175.8
[M]+ 304.20331 176.1
[M]- 304.20441 176.1
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