PubChemLite - Capsicoside a1 (C33H54O9)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3

InChIKey

YTZASGUOZDZYSL-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-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]+	595.38408	240.8
[M+Na]+	617.36602	240.9
[M-H]-	593.36952	244.1
[M+NH4]+	612.41062	249.7
[M+K]+	633.33996	239.1
[M+H-H2O]+	577.37406	236.2
[M+HCOO]-	639.37500	228.2
[M+CH3COO]-	653.39065	241.8
[M+Na-2H]-	615.35147	232.3
[M]+	594.37625	232.6
[M]-	594.37735	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.38408

240.8

[M+Na]+

617.36602

240.9

[M-H]-

593.36952

244.1

[M+NH4]+

612.41062

249.7

[M+K]+

633.33996

239.1

[M+H-H2O]+

577.37406

236.2

[M+HCOO]-

639.37500

228.2

[M+CH3COO]-

653.39065

241.8

[M+Na-2H]-

615.35147

232.3

[M]+

594.37625

232.6

[M]-

594.37735

232.6

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

Capsicoside a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe