PubChemLite - 6-dehydrocortisol (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)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/h3-4,9,14-16,18,22,24,26H,5-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

InChIKey

IFOXVSBZLASBJM-VWUMJDOOSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.20094	186.3
[M+Na]+	383.18288	192.8
[M-H]-	359.18638	187.4
[M+NH4]+	378.22748	207.6
[M+K]+	399.15682	187.2
[M+H-H2O]+	343.19092	181.8
[M+HCOO]-	405.19186	193.2
[M+CH3COO]-	419.20751	210.6
[M+Na-2H]-	381.16833	187.2
[M]+	360.19311	182.0
[M]-	360.19421	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

186.3

[M+Na]+

383.18288

192.8

[M-H]-

359.18638

187.4

[M+NH4]+

378.22748

207.6

[M+K]+

399.15682

187.2

[M+H-H2O]+

343.19092

181.8

[M+HCOO]-

405.19186

193.2

[M+CH3COO]-

419.20751

210.6

[M+Na-2H]-

381.16833

187.2

[M]+

360.19311

182.0

[M]-

360.19421

182.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-dehydrocortisol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe