PubChemLite - Hydrocortisone probutate (C28H40O7)

Structural Information

Molecular Formula

SMILES

CCCC(=O)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)C(=O)COC(=O)CC

InChI

InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

InChIKey

FOGXJPFPZOHSQS-AYVLZSQQSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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]+	489.28468	216.9
[M+Na]+	511.26662	219.4
[M-H]-	487.27012	218.4
[M+NH4]+	506.31122	233.6
[M+K]+	527.24056	216.1
[M+H-H2O]+	471.27466	211.9
[M+HCOO]-	533.27560	221.3
[M+CH3COO]-	547.29125	239.0
[M+Na-2H]-	509.25207	213.3
[M]+	488.27685	216.9
[M]-	488.27795	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

216.9

[M+Na]+

511.26662

219.4

[M-H]-

487.27012

218.4

[M+NH4]+

506.31122

233.6

[M+K]+

527.24056

216.1

[M+H-H2O]+

471.27466

211.9

[M+HCOO]-

533.27560

221.3

[M+CH3COO]-

547.29125

239.0

[M+Na-2H]-

509.25207

213.3

[M]+

488.27685

216.9

[M]-

488.27795

216.9

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

Hydrocortisone probutate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe