PubChemLite - Cloversaponin i (C36H56O9)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C

InChI

InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)

InChIKey

CBJRVPYJFXDQDY-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid

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]+	633.39974	246.2
[M+Na]+	655.38168	249.1
[M-H]-	631.38518	245.6
[M+NH4]+	650.42628	258.0
[M+K]+	671.35562	248.2
[M+H-H2O]+	615.38972	237.8
[M+HCOO]-	677.39066	233.7
[M+CH3COO]-	691.40631	265.0
[M+Na-2H]-	653.36713	244.1
[M]+	632.39191	241.1
[M]-	632.39301	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.39974

246.2

[M+Na]+

655.38168

249.1

[M-H]-

631.38518

245.6

[M+NH4]+

650.42628

258.0

[M+K]+

671.35562

248.2

[M+H-H2O]+

615.38972

237.8

[M+HCOO]-

677.39066

233.7

[M+CH3COO]-

691.40631

265.0

[M+Na-2H]-

653.36713

244.1

[M]+

632.39191

241.1

[M]-

632.39301

241.1

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

Cloversaponin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe