21-dehydrocortisone (C21H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C

InChI

InChI=1S/C21H26O5/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/h9,11,14-15,18,26H,3-8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

DJLICGGNASJAQR-ZPOLXVRWSA-N

Compound name

2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

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]+	359.185276	183.2
[M+Na]+	381.167218	189.9
[M-H]-	357.170724	186.5
[M+NH4]+	376.211823	205.6
[M+K]+	397.141158	184.7
[M+H-H2O]+	341.175260	178.1
[M+HCOO]-	403.176201	191.9
[M+CH3COO]-	417.191851	213.9
[M+Na-2H]-	379.152666	183.9
[M]+	358.17745142	179.3
[M]-	358.17854858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.185276

183.2

[M+Na]+

381.167218

189.9

[M-H]-

357.170724

186.5

[M+NH4]+

376.211823

205.6

[M+K]+

397.141158

184.7

[M+H-H2O]+

341.175260

178.1

[M+HCOO]-

403.176201

191.9

[M+CH3COO]-

417.191851

213.9

[M+Na-2H]-

379.152666

183.9

[M]+

358.17745142

179.3

[M]-

358.17854858

179.3

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

21-dehydrocortisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe