PubChemLite - Methyl 2,4-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butanoate (C23H24N2O10)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CCNC(=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/C23H24N2O10/c1-35-23(34)14(25-20(31)5-3-13-10-17(28)22(33)18(29)11-13)6-7-24-19(30)4-2-12-8-15(26)21(32)16(27)9-12/h2-5,8-11,14,26-29,32-33H,6-7H2,1H3,(H,24,30)(H,25,31)/b4-2+,5-3+

InChIKey

YJNLKNFTGAWJNE-ZUVMSYQZSA-N

Compound name

methyl 2,4-bis[[(E)-3-(3,4,5-trihydroxyphenyl)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]+	489.15038	210.1
[M+Na]+	511.13232	211.8
[M-H]-	487.13582	208.8
[M+NH4]+	506.17692	212.1
[M+K]+	527.10626	209.7
[M+H-H2O]+	471.14036	201.2
[M+HCOO]-	533.14130	222.8
[M+CH3COO]-	547.15695	234.8
[M+Na-2H]-	509.11777	204.0
[M]+	488.14255	210.0
[M]-	488.14365	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15038

210.1

[M+Na]+

511.13232

211.8

[M-H]-

487.13582

208.8

[M+NH4]+

506.17692

212.1

[M+K]+

527.10626

209.7

[M+H-H2O]+

471.14036

201.2

[M+HCOO]-

533.14130

222.8

[M+CH3COO]-

547.15695

234.8

[M+Na-2H]-

509.11777

204.0

[M]+

488.14255

210.0

[M]-

488.14365

210.0

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-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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