3-palmitoylcatechin (C31H44O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C31H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(36)37-29-21-24-26(34)19-23(32)20-28(24)38-31(29)22-16-17-25(33)27(35)18-22/h16-20,29,31-35H,2-15,21H2,1H3/t29-,31+/m0/s1

InChIKey

HZXGLEQMLNKLOA-IGYGKHONSA-N

Compound name

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] hexadecanoate

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]+	529.315976	234.9
[M+Na]+	551.297918	235.6
[M-H]-	527.301424	235.5
[M+NH4]+	546.342523	237.4
[M+K]+	567.271858	231.1
[M+H-H2O]+	511.305960	224.8
[M+HCOO]-	573.306901	243.3
[M+CH3COO]-	587.322551	243.5
[M+Na-2H]-	549.283366	229.4
[M]+	528.30815142	239.8
[M]-	528.30924858	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.315976

234.9

[M+Na]+

551.297918

235.6

[M-H]-

527.301424

235.5

[M+NH4]+

546.342523

237.4

[M+K]+

567.271858

231.1

[M+H-H2O]+

511.305960

224.8

[M+HCOO]-

573.306901

243.3

[M+CH3COO]-

587.322551

243.5

[M+Na-2H]-

549.283366

229.4

[M]+

528.30815142

239.8

[M]-

528.30924858

239.8

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

3-palmitoylcatechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe