PubChemLite - Saringosterol 3-glucoside (C35H58O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3

InChIKey

MRNRLEVLPFVWRY-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[17-(5-hydroxy-5-propan-2-ylhept-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]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]+	591.42558	246.7
[M+Na]+	613.40752	243.7
[M-H]-	589.41102	245.2
[M+NH4]+	608.45212	253.4
[M+K]+	629.38146	240.5
[M+H-H2O]+	573.41556	242.1
[M+HCOO]-	635.41650	237.4
[M+CH3COO]-	649.43215	256.9
[M+Na-2H]-	611.39297	238.2
[M]+	590.41775	239.4
[M]-	590.41885	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.42558

246.7

[M+Na]+

613.40752

243.7

[M-H]-

589.41102

245.2

[M+NH4]+

608.45212

253.4

[M+K]+

629.38146

240.5

[M+H-H2O]+

573.41556

242.1

[M+HCOO]-

635.41650

237.4

[M+CH3COO]-

649.43215

256.9

[M+Na-2H]-

611.39297

238.2

[M]+

590.41775

239.4

[M]-

590.41885

239.4

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

Saringosterol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe