PubChemLite - 2,4-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butanoic acid (C22H22N2O10)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)NCCC(C(=O)O)NC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O

InChI

InChI=1S/C22H22N2O10/c25-14-7-11(8-15(26)20(14)31)1-3-18(29)23-6-5-13(22(33)34)24-19(30)4-2-12-9-16(27)21(32)17(28)10-12/h1-4,7-10,13,25-28,31-32H,5-6H2,(H,23,29)(H,24,30)(H,33,34)/b3-1+,4-2+

InChIKey

GGIJBDHUWBNENO-ZPUQHVIOSA-N

Compound name

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

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]+	475.13472	205.8
[M+Na]+	497.11666	207.4
[M-H]-	473.12016	203.3
[M+NH4]+	492.16126	207.6
[M+K]+	513.09060	204.9
[M+H-H2O]+	457.12470	197.2
[M+HCOO]-	519.12564	217.3
[M+CH3COO]-	533.14129	231.0
[M+Na-2H]-	495.10211	199.7
[M]+	474.12689	203.7
[M]-	474.12799	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13472

205.8

[M+Na]+

497.11666

207.4

[M-H]-

473.12016

203.3

[M+NH4]+

492.16126

207.6

[M+K]+

513.09060

204.9

[M+H-H2O]+

457.12470

197.2

[M+HCOO]-

519.12564

217.3

[M+CH3COO]-

533.14129

231.0

[M+Na-2H]-

495.10211

199.7

[M]+

474.12689

203.7

[M]-

474.12799

203.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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