PubChemLite - Hydrocortisone acetate (C23H32O6)

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]2CCC4=CC(=O)CC[C@]34C)O)C)O

InChI

InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

ALEXXDVDDISNDU-JZYPGELDSA-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-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]+	405.22716	196.2
[M+Na]+	427.20910	200.8
[M-H]-	403.21260	197.6
[M+NH4]+	422.25370	216.0
[M+K]+	443.18304	196.7
[M+H-H2O]+	387.21714	191.7
[M+HCOO]-	449.21808	201.6
[M+CH3COO]-	463.23373	220.8
[M+Na-2H]-	425.19455	195.0
[M]+	404.21933	192.8
[M]-	404.22043	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

196.2

[M+Na]+

427.20910

200.8

[M-H]-

403.21260

197.6

[M+NH4]+

422.25370

216.0

[M+K]+

443.18304

196.7

[M+H-H2O]+

387.21714

191.7

[M+HCOO]-

449.21808

201.6

[M+CH3COO]-

463.23373

220.8

[M+Na-2H]-

425.19455

195.0

[M]+

404.21933

192.8

[M]-

404.22043

192.8

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

Hydrocortisone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe