PubChemLite - Methyl 2,5-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentanoate (C24H26N2O10)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CCCNC(=O)/C=C/C1=CC(=C(C(=C1)O)O)O)NC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O

InChI

InChI=1S/C24H26N2O10/c1-36-24(35)15(26-21(32)7-5-14-11-18(29)23(34)19(30)12-14)3-2-8-25-20(31)6-4-13-9-16(27)22(33)17(28)10-13/h4-7,9-12,15,27-30,33-34H,2-3,8H2,1H3,(H,25,31)(H,26,32)/b6-4+,7-5+

InChIKey

UTGQRTCMIOHYDQ-YDFGWWAZSA-N

Compound name

methyl 2,5-bis[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentanoate

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]+	503.16603	214.2
[M+Na]+	525.14797	215.4
[M-H]-	501.15147	212.7
[M+NH4]+	520.19257	215.7
[M+K]+	541.12191	213.2
[M+H-H2O]+	485.15601	205.1
[M+HCOO]-	547.15695	226.6
[M+CH3COO]-	561.17260	237.6
[M+Na-2H]-	523.13342	207.7
[M]+	502.15820	214.5
[M]-	502.15930	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.16603

214.2

[M+Na]+

525.14797

215.4

[M-H]-

501.15147

212.7

[M+NH4]+

520.19257

215.7

[M+K]+

541.12191

213.2

[M+H-H2O]+

485.15601

205.1

[M+HCOO]-

547.15695

226.6

[M+CH3COO]-

561.17260

237.6

[M+Na-2H]-

523.13342

207.7

[M]+

502.15820

214.5

[M]-

502.15930

214.5

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

Methyl 2,5-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe