PubChemLite - Hydrocortisone tebutate (C27H40O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CC(C)(C)C)O)C)O

InChI

InChI=1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

InChIKey

FNFPHNZQOKBKHN-KAJVQRHHSA-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] 3,3-dimethylbutanoate

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]+	461.28978	212.5
[M+Na]+	483.27172	215.7
[M-H]-	459.27522	213.2
[M+NH4]+	478.31632	230.2
[M+K]+	499.24566	211.8
[M+H-H2O]+	443.27976	208.7
[M+HCOO]-	505.28070	215.0
[M+CH3COO]-	519.29635	232.1
[M+Na-2H]-	481.25717	211.3
[M]+	460.28195	210.1
[M]-	460.28305	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.28978

212.5

[M+Na]+

483.27172

215.7

[M-H]-

459.27522

213.2

[M+NH4]+

478.31632

230.2

[M+K]+

499.24566

211.8

[M+H-H2O]+

443.27976

208.7

[M+HCOO]-

505.28070

215.0

[M+CH3COO]-

519.29635

232.1

[M+Na-2H]-

481.25717

211.3

[M]+

460.28195

210.1

[M]-

460.28305

210.1

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

Hydrocortisone tebutate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe