PubChemLite - Saponin h (C36H58O10)

Structural Information

Molecular Formula

SMILES

CC(=CC(CC1(C(O1)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C

InChI

InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3

InChIKey

KPOSIVPPNIGLFV-UHFFFAOYSA-N

Compound name

2-[3-(2-hydroxy-4-methylpent-3-enyl)-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

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]+	651.41028	239.0
[M+Na]+	673.39222	243.8
[M+NH4]+	668.43682	248.5
[M+K]+	689.36616	237.5
[M-H]-	649.39572	250.6
[M+Na-2H]-	671.37767	241.3
[M]+	650.40245	244.5
[M]-	650.40355	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.41028

239.0

[M+Na]+

673.39222

243.8

[M+NH4]+

668.43682

248.5

[M+K]+

689.36616

237.5

[M-H]-

649.39572

250.6

[M+Na-2H]-

671.37767

241.3

[M]+

650.40245

244.5

[M]-

650.40355

244.5

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

Saponin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe