PubChemLite - Virescenoside b (C26H42O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2C(=CCC3C2(CCC(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)C)C1)C=C

InChI

InChI=1S/C26H42O7/c1-5-24(2)10-8-16-15(12-24)6-7-18-25(16,3)11-9-19(28)26(18,4)14-32-23-22(31)21(30)20(29)17(13-27)33-23/h5-6,16-23,27-31H,1,7-14H2,2-4H3

InChIKey

MNLKJAWNYVVDPI-UHFFFAOYSA-N

Compound name

2-[(7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methoxy]-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]+	467.30034	214.0
[M+Na]+	489.28228	216.8
[M-H]-	465.28578	214.0
[M+NH4]+	484.32688	225.7
[M+K]+	505.25622	213.7
[M+H-H2O]+	449.29032	207.9
[M+HCOO]-	511.29126	212.7
[M+CH3COO]-	525.30691	230.2
[M+Na-2H]-	487.26773	211.8
[M]+	466.29251	208.2
[M]-	466.29361	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.30034

214.0

[M+Na]+

489.28228

216.8

[M-H]-

465.28578

214.0

[M+NH4]+

484.32688

225.7

[M+K]+

505.25622

213.7

[M+H-H2O]+

449.29032

207.9

[M+HCOO]-

511.29126

212.7

[M+CH3COO]-

525.30691

230.2

[M+Na-2H]-

487.26773

211.8

[M]+

466.29251

208.2

[M]-

466.29361

208.2

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

Virescenoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe