PubChemLite - Phytolaccoside a (C36H56O10)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)

InChIKey

NSIBODJHRJTEFG-UHFFFAOYSA-N

Compound name

9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	649.39458	241.4
[M+Na]+	671.37652	243.1
[M+NH4]+	666.42112	251.6
[M+K]+	687.35046	231.2
[M-H]-	647.38002	241.5
[M+Na-2H]-	669.36197	241.5
[M]+	648.38675	241.9
[M]-	648.38785	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.39458

241.4

[M+Na]+

671.37652

243.1

[M+NH4]+

666.42112

251.6

[M+K]+

687.35046

231.2

[M-H]-

647.38002

241.5

[M+Na-2H]-

669.36197

241.5

[M]+

648.38675

241.9

[M]-

648.38785

241.9

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

Phytolaccoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe