PubChemLite - [2-[(2e)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (C26H33NO12)

Structural Information

Molecular Formula

SMILES

COC1CC(/C(=C/C#N)/C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8-

InChIKey

GWXJMPVVJCHQIB-USFPABIYSA-N

Compound name

[2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	552.20754	220.8
[M+Na]+	574.18948	224.8
[M-H]-	550.19298	222.7
[M+NH4]+	569.23408	220.6
[M+K]+	590.16342	223.8
[M+H-H2O]+	534.19752	206.4
[M+HCOO]-	596.19846	224.8
[M+CH3COO]-	610.21411	250.6
[M+Na-2H]-	572.17493	213.6
[M]+	551.19971	217.8
[M]-	551.20081	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20754

220.8

[M+Na]+

574.18948

224.8

[M-H]-

550.19298

222.7

[M+NH4]+

569.23408

220.6

[M+K]+

590.16342

223.8

[M+H-H2O]+

534.19752

206.4

[M+HCOO]-

596.19846

224.8

[M+CH3COO]-

610.21411

250.6

[M+Na-2H]-

572.17493

213.6

[M]+

551.19971

217.8

[M]-

551.20081

217.8

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

[2-[(2e)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe