CID 243748

6alpha-methyl-21-desoxycortisol

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O
InChI
InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1
InChIKey
VSGTWMOZGFNRPM-RSWUNGFYSA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

360.23007 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 187.1
[M+Na]+ 383.21929 194.6
[M+NH4]+ 378.26389 198.9
[M+K]+ 399.19323 185.4
[M-H]- 359.22279 187.7
[M+Na-2H]- 381.20474 188.5
[M]+ 360.22952 188.5
[M]- 360.23062 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