PubChemLite - 3-demethylsimmondsin 2'-(z)-ferulate (C25H31NO12)

Structural Information

Molecular Formula

SMILES

COC1CC(/C(=C/C#N)/C(C1O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C\C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-

InChIKey

RSANRMXIULPPSK-LNPZZTDESA-N

Compound name

[2-[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-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]+	538.19191	219.0
[M+Na]+	560.17385	223.0
[M-H]-	536.17735	219.9
[M+NH4]+	555.21845	218.7
[M+K]+	576.14779	221.7
[M+H-H2O]+	520.18189	204.9
[M+HCOO]-	582.18283	222.0
[M+CH3COO]-	596.19848	246.7
[M+Na-2H]-	558.15930	211.7
[M]+	537.18408	214.2
[M]-	537.18518	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19191

219.0

[M+Na]+

560.17385

223.0

[M-H]-

536.17735

219.9

[M+NH4]+

555.21845

218.7

[M+K]+

576.14779

221.7

[M+H-H2O]+

520.18189

204.9

[M+HCOO]-

582.18283

222.0

[M+CH3COO]-

596.19848

246.7

[M+Na-2H]-

558.15930

211.7

[M]+

537.18408

214.2

[M]-

537.18518

214.2

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

3-demethylsimmondsin 2'-(z)-ferulate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe