PubChemLite - Butixocort (C25H36O5S)

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)CS

InChI

InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

InChIKey

HOAKOHHSHOCDLI-TUFAYURCSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-sulfanylacetyl)-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]+	449.23561	205.0
[M+Na]+	471.21755	208.5
[M-H]-	447.22105	206.3
[M+NH4]+	466.26215	224.1
[M+K]+	487.19149	204.3
[M+H-H2O]+	431.22559	200.8
[M+HCOO]-	493.22653	206.2
[M+CH3COO]-	507.24218	229.7
[M+Na-2H]-	469.20300	203.2
[M]+	448.22778	205.6
[M]-	448.22888	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.23561

205.0

[M+Na]+

471.21755

208.5

[M-H]-

447.22105

206.3

[M+NH4]+

466.26215

224.1

[M+K]+

487.19149

204.3

[M+H-H2O]+

431.22559

200.8

[M+HCOO]-

493.22653

206.2

[M+CH3COO]-

507.24218

229.7

[M+Na-2H]-

469.20300

203.2

[M]+

448.22778

205.6

[M]-

448.22888

205.6

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

Butixocort

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe