CID 192735

17alpha,21-dihydroxypregnenolone

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey
JNHJGXQUDOYJAK-IYRCEVNGSA-N
Compound name
1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

115
Patents

348.23007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 187.3
[M+Na]+ 371.21929 191.8
[M-H]- 347.22279 187.5
[M+NH4]+ 366.26389 208.9
[M+K]+ 387.19323 186.0
[M+H-H2O]+ 331.22733 182.4
[M+HCOO]- 393.22827 192.4
[M+CH3COO]- 407.24392 208.0
[M+Na-2H]- 369.20474 187.2
[M]+ 348.22952 180.1
[M]- 348.23062 180.1
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.