PubChemLite - 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]+	359.18528	185.3
[M+Na]+	381.16722	192.7
[M+NH4]+	376.21182	196.4
[M+K]+	397.14116	183.5
[M-H]-	357.17072	185.2
[M+Na-2H]-	379.15267	187.0
[M]+	358.17745	186.4
[M]-	358.17855	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.18528

185.3

[M+Na]+

381.16722

192.7

[M+NH4]+

376.21182

196.4

[M+K]+

397.14116

183.5

[M-H]-

357.17072

185.2

[M+Na-2H]-

379.15267

187.0

[M]+

358.17745

186.4

[M]-

358.17855

186.4

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