CID 65555

Tetrahydrodeoxycortisol

Structural Information

Molecular Formula
C21H34O4
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C21H34O4/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/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
UPTAPIKFKZGAGM-FAIYVORSSA-N
Compound name
1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

53
References

469
Patents

350.2457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 186.9
[M+Na]+ 373.23492 192.3
[M+NH4]+ 368.27952 198.6
[M+K]+ 389.20886 183.4
[M-H]- 349.23842 186.8
[M+Na-2H]- 371.22037 187.4
[M]+ 350.24515 187.7
[M]- 350.24625 187.7
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