PubChemLite - Capsianoside i (C32H52O14)

Structural Information

Molecular Formula

SMILES

C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)/CC/C=C(\C)/CC(/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+

InChIKey

ISQUNAAALVXWGI-DFTZOVBQSA-N

Compound name

(2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic 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]+	661.34298	239.9
[M+Na]+	683.32492	241.0
[M+NH4]+	678.36952	241.9
[M+K]+	699.29886	242.0
[M-H]-	659.32842	233.4
[M+Na-2H]-	681.31037	258.7
[M]+	660.33515	238.4
[M]-	660.33625	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.34298

239.9

[M+Na]+

683.32492

241.0

[M+NH4]+

678.36952

241.9

[M+K]+

699.29886

242.0

[M-H]-

659.32842

233.4

[M+Na-2H]-

681.31037

258.7

[M]+

660.33515

238.4

[M]-

660.33625

238.4

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

Capsianoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe