CID 171118803

18-oxo-tetrahydrocortisol

Structural Information

Molecular Formula
C21H32O6
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C=O)O)O
InChI
InChI=1S/C21H32O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h11-16,18,22,24-25,27H,2-10H2,1H3/t12-,13-,14+,15+,16+,18-,19+,20-,21+/m1/s1
InChIKey
ONUUOQCMEFWOSB-ASTGPZOCSA-N
Compound name
(3R,5R,8S,9S,10S,11S,13R,14S,17R)-3,11,17-trihydroxy-17-(2-hydroxyacetyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.21988 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.227156 191.9
[M+Na]+ 403.209098 195.8
[M-H]- 379.212604 190.5
[M+NH4]+ 398.253703 211.4
[M+K]+ 419.183038 190.5
[M+H-H2O]+ 363.217140 188.1
[M+HCOO]- 425.218081 194.3
[M+CH3COO]- 439.233731 211.8
[M+Na-2H]- 401.194546 191.1
[M]+ 380.21933142 184.6
[M]- 380.22042858 184.6
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.