CID 225755

21-dehydrocortisol

Structural Information

Molecular Formula
C21H28O5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C)O
InChI
InChI=1S/C21H28O5/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/h9,11,14-16,18,24,26H,3-8,10H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
JIELFMXLFHFDRT-VWUMJDOOSA-N
Compound name
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

360.19366 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 185.9
[M+Na]+ 383.18288 192.7
[M+NH4]+ 378.22748 196.9
[M+K]+ 399.15682 184.0
[M-H]- 359.18638 185.6
[M+Na-2H]- 381.16833 187.2
[M]+ 360.19311 186.8
[M]- 360.19421 186.8
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