PubChemLite - (3b,24r,25x)-26-benzoyloxystigmast-5-ene-3-ol (C36H54O3)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)COC(=O)C5=CC=CC=C5

InChI

InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3

InChIKey

BJZQJLWLEFGCBH-UHFFFAOYSA-N

Compound name

[3-ethyl-6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] benzoate

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]+	535.41458	242.0
[M+Na]+	557.39652	239.3
[M-H]-	533.40002	244.9
[M+NH4]+	552.44112	253.9
[M+K]+	573.37046	233.1
[M+H-H2O]+	517.40456	232.7
[M+HCOO]-	579.40550	242.6
[M+CH3COO]-	593.42115	251.6
[M+Na-2H]-	555.38197	231.6
[M]+	534.40675	235.8
[M]-	534.40785	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.41458

242.0

[M+Na]+

557.39652

239.3

[M-H]-

533.40002

244.9

[M+NH4]+

552.44112

253.9

[M+K]+

573.37046

233.1

[M+H-H2O]+

517.40456

232.7

[M+HCOO]-

579.40550

242.6

[M+CH3COO]-

593.42115

251.6

[M+Na-2H]-

555.38197

231.6

[M]+

534.40675

235.8

[M]-

534.40785

235.8

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

(3b,24r,25x)-26-benzoyloxystigmast-5-ene-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe