PubChemLite - Methyl 2,5-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentanoate (C24H26N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N2O8/c1-34-24(33)17(26-23(32)11-7-16-5-9-19(28)21(30)14-16)3-2-12-25-22(31)10-6-15-4-8-18(27)20(29)13-15/h4-11,13-14,17,27-30H,2-3,12H2,1H3,(H,25,31)(H,26,32)/b10-6+,11-7+

InChIKey

JTDOFXGUTROMIO-JMQWPVDRSA-N

Compound name

methyl 2,5-bis[[(E)-3-(3,4-dihydroxyphenyl)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]+	471.17618	210.2
[M+Na]+	493.15812	211.4
[M-H]-	469.16162	210.7
[M+NH4]+	488.20272	214.1
[M+K]+	509.13206	208.1
[M+H-H2O]+	453.16616	200.9
[M+HCOO]-	515.16710	225.4
[M+CH3COO]-	529.18275	232.9
[M+Na-2H]-	491.14357	205.3
[M]+	470.16835	210.3
[M]-	470.16945	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17618

210.2

[M+Na]+

493.15812

211.4

[M-H]-

469.16162

210.7

[M+NH4]+

488.20272

214.1

[M+K]+

509.13206

208.1

[M+H-H2O]+

453.16616

200.9

[M+HCOO]-

515.16710

225.4

[M+CH3COO]-

529.18275

232.9

[M+Na-2H]-

491.14357

205.3

[M]+

470.16835

210.3

[M]-

470.16945

210.3

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-dihydroxyphenyl)prop-2-enoyl]amino]pentanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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