CID 92748

Allotetrahydrocortisol

Structural Information

Molecular Formula
C21H34O5
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
InChI
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
AODPIQQILQLWGS-FDSHTENPSA-N
Compound name
2-hydroxy-1-[(3R,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

333
References

2947
Patents

366.24063 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 188.2
[M+Na]+ 389.22985 192.9
[M+NH4]+ 384.27445 198.9
[M+K]+ 405.20379 185.1
[M-H]- 365.23335 187.1
[M+Na-2H]- 387.21530 187.7
[M]+ 366.24008 188.5
[M]- 366.24118 188.5
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