6-dehydrocortisol acetate (C23H30O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C)O

InChI

InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h4-5,10,16-18,20,26,28H,6-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

VXLNNRNWOGKRPL-JZYPGELDSA-N

Compound name

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

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]+	403.211496	195.1
[M+Na]+	425.193438	200.7
[M-H]-	401.196944	197.0
[M+NH4]+	420.238043	215.1
[M+K]+	441.167378	196.5
[M+H-H2O]+	385.201480	190.4
[M+HCOO]-	447.202421	202.0
[M+CH3COO]-	461.218071	220.4
[M+Na-2H]-	423.178886	194.8
[M]+	402.20367142	193.2
[M]-	402.20476858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.211496

195.1

[M+Na]+

425.193438

200.7

[M-H]-

401.196944

197.0

[M+NH4]+

420.238043

215.1

[M+K]+

441.167378

196.5

[M+H-H2O]+

385.201480

190.4

[M+HCOO]-

447.202421

202.0

[M+CH3COO]-

461.218071

220.4

[M+Na-2H]-

423.178886

194.8

[M]+

402.20367142

193.2

[M]-

402.20476858

193.2

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

6-dehydrocortisol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe