PubChemLite - (3b,5a,22e,24s)-stigmasta-7,22,25-trien-3-ol 3-glucoside (C35H56O6)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C

InChI

InChI=1S/C35H56O6/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/h8-9,11,21-24,26-33,36-39H,2,7,10,12-19H2,1,3-6H3/b9-8+

InChIKey

XUUMFDUVFVNHSM-CMDGGOBGSA-N

Compound name

2-[[17-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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]+	573.41498	244.5
[M+Na]+	595.39692	242.0
[M-H]-	571.40042	244.3
[M+NH4]+	590.44152	252.5
[M+K]+	611.37086	237.4
[M+H-H2O]+	555.40496	238.8
[M+HCOO]-	617.40590	237.2
[M+CH3COO]-	631.42155	255.6
[M+Na-2H]-	593.38237	232.6
[M]+	572.40715	236.1
[M]-	572.40825	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.41498

244.5

[M+Na]+

595.39692

242.0

[M-H]-

571.40042

244.3

[M+NH4]+

590.44152

252.5

[M+K]+

611.37086

237.4

[M+H-H2O]+

555.40496

238.8

[M+HCOO]-

617.40590

237.2

[M+CH3COO]-

631.42155

255.6

[M+Na-2H]-

593.38237

232.6

[M]+

572.40715

236.1

[M]-

572.40825

236.1

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

(3b,5a,22e,24s)-stigmasta-7,22,25-trien-3-ol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe