PubChemLite - Chembl448070 (C29H32O13)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O

InChI

InChI=1S/C29H32O13/c1-4-40-28(36)29(37)14-20(32)27(23(15-29)41-24(33)9-6-16-5-8-18(30)19(31)11-16)42-25(34)10-7-17-12-21(38-2)26(35)22(13-17)39-3/h5-13,20,23,27,30-32,35,37H,4,14-15H2,1-3H3/b9-6+,10-7+/t20-,23-,27-,29+/m1/s1

InChIKey

WTUPZYOQFGPHOS-QIOUUQIKSA-N

Compound name

ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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]+	589.19155	228.8
[M+Na]+	611.17349	230.2
[M-H]-	587.17699	231.1
[M+NH4]+	606.21809	229.6
[M+K]+	627.14743	230.9
[M+H-H2O]+	571.18153	219.9
[M+HCOO]-	633.18247	237.1
[M+CH3COO]-	647.19812	248.8
[M+Na-2H]-	609.15894	222.5
[M]+	588.18372	233.9
[M]-	588.18482	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.19155

228.8

[M+Na]+

611.17349

230.2

[M-H]-

587.17699

231.1

[M+NH4]+

606.21809

229.6

[M+K]+

627.14743

230.9

[M+H-H2O]+

571.18153

219.9

[M+HCOO]-

633.18247

237.1

[M+CH3COO]-

647.19812

248.8

[M+Na-2H]-

609.15894

222.5

[M]+

588.18372

233.9

[M]-

588.18482

233.9

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

Chembl448070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe