PubChemLite - Clerosterol 3-glucoside (C35H58O6)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C

InChI

InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3

InChIKey

FKZKAGYCKXYXKP-UHFFFAOYSA-N

Compound name

2-[[17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	575.43062	243.5
[M+Na]+	597.41256	246.4
[M+NH4]+	592.45716	250.5
[M+K]+	613.38650	240.4
[M-H]-	573.41606	244.9
[M+Na-2H]-	595.39801	238.4
[M]+	574.42279	244.0
[M]-	574.42389	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.43062

243.5

[M+Na]+

597.41256

246.4

[M+NH4]+

592.45716

250.5

[M+K]+

613.38650

240.4

[M-H]-

573.41606

244.9

[M+Na-2H]-

595.39801

238.4

[M]+

574.42279

244.0

[M]-

574.42389

244.0

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

Clerosterol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe