PubChemLite - Pisumoside b (C32H52O16)

Structural Information

Molecular Formula

SMILES

CC12CCCC(C1C(C(C34C2CCC(C3)(C(C4)CO)O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

InChIKey

YOTRDVISFUJMJN-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

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]+	693.33284	247.5
[M+Na]+	715.31478	248.3
[M-H]-	691.31828	241.7
[M+NH4]+	710.35938	247.0
[M+K]+	731.28872	247.4
[M+H-H2O]+	675.32282	239.1
[M+HCOO]-	737.32376	248.8
[M+CH3COO]-	751.33941	252.6
[M+Na-2H]-	713.30023	267.1
[M]+	692.32501	245.3
[M]-	692.32611	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.33284

247.5

[M+Na]+

715.31478

248.3

[M-H]-

691.31828

241.7

[M+NH4]+

710.35938

247.0

[M+K]+

731.28872

247.4

[M+H-H2O]+

675.32282

239.1

[M+HCOO]-

737.32376

248.8

[M+CH3COO]-

751.33941

252.6

[M+Na-2H]-

713.30023

267.1

[M]+

692.32501

245.3

[M]-

692.32611

245.3

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

Pisumoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe