Hydrocortisone 21-butyrate (C25H36O6)

Structural Information

Molecular Formula

SMILES

CCCC(=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/C25H36O6/c1-4-5-21(29)31-14-20(28)25(30)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,30H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

InChIKey

YZNQMPPBWQTLFJ-TUFAYURCSA-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] butanoate

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]+	433.258476	204.7
[M+Na]+	455.240418	208.4
[M-H]-	431.243924	205.6
[M+NH4]+	450.285023	223.3
[M+K]+	471.214358	203.9
[M+H-H2O]+	415.248460	199.9
[M+HCOO]-	477.249401	209.3
[M+CH3COO]-	491.265051	226.5
[M+Na-2H]-	453.225866	202.5
[M]+	432.25065142	201.9
[M]-	432.25174858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

204.7

[M+Na]+

455.240418

208.4

[M-H]-

431.243924

205.6

[M+NH4]+

450.285023

223.3

[M+K]+

471.214358

203.9

[M+H-H2O]+

415.248460

199.9

[M+HCOO]-

477.249401

209.3

[M+CH3COO]-

491.265051

226.5

[M+Na-2H]-

453.225866

202.5

[M]+

432.25065142

201.9

[M]-

432.25174858

201.9

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

Hydrocortisone 21-butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe