PubChemLite - Methyl 2,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoate (C23H24N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24N2O8/c1-33-23(32)16(25-22(31)9-5-15-3-7-18(27)20(29)13-15)10-11-24-21(30)8-4-14-2-6-17(26)19(28)12-14/h2-9,12-13,16,26-29H,10-11H2,1H3,(H,24,30)(H,25,31)/b8-4+,9-5+

InChIKey

HPYSWKZTTZEQDH-KBXRYBNXSA-N

Compound name

methyl 2,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoate

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]+	457.16054	205.9
[M+Na]+	479.14248	207.6
[M-H]-	455.14598	206.7
[M+NH4]+	474.18708	210.4
[M+K]+	495.11642	204.4
[M+H-H2O]+	439.15052	196.8
[M+HCOO]-	501.15146	221.5
[M+CH3COO]-	515.16711	230.1
[M+Na-2H]-	477.12793	201.6
[M]+	456.15271	205.8
[M]-	456.15381	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16054

205.9

[M+Na]+

479.14248

207.6

[M-H]-

455.14598

206.7

[M+NH4]+

474.18708

210.4

[M+K]+

495.11642

204.4

[M+H-H2O]+

439.15052

196.8

[M+HCOO]-

501.15146

221.5

[M+CH3COO]-

515.16711

230.1

[M+Na-2H]-

477.12793

201.6

[M]+

456.15271

205.8

[M]-

456.15381

205.8

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

Methyl 2,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe