PubChemLite - Glucoconvallasaponin b (C38H62O15)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6O)OC7C(C(C(C(O7)CO)O)O)O)O)C)OC8C(C(C(CO8)O)O)O)C)C)OC1

InChI

InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3

InChIKey

WTBJYOOHMFWKMY-UHFFFAOYSA-N

Compound name

2-[14,17-dihydroxy-5',7,9,13-tetramethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-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]+	759.41618	265.9
[M+Na]+	781.39812	263.0
[M+NH4]+	776.44272	263.8
[M+K]+	797.37206	271.4
[M-H]-	757.40162	257.5
[M+Na-2H]-	779.38357	275.6
[M]+	758.40835	262.3
[M]-	758.40945	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.41618

265.9

[M+Na]+

781.39812

263.0

[M+NH4]+

776.44272

263.8

[M+K]+

797.37206

271.4

[M-H]-

757.40162

257.5

[M+Na-2H]-

779.38357

275.6

[M]+

758.40835

262.3

[M]-

758.40945

262.3

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

Glucoconvallasaponin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe