PubChemLite - 2,3-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propanoic acid (C21H20N2O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N2O10/c24-13-5-10(6-14(25)19(13)30)1-3-17(28)22-9-12(21(32)33)23-18(29)4-2-11-7-15(26)20(31)16(27)8-11/h1-8,12,24-27,30-31H,9H2,(H,22,28)(H,23,29)(H,32,33)/b3-1+,4-2+

InChIKey

UKDPMHWVDZPEDA-ZPUQHVIOSA-N

Compound name

2,3-bis[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propanoic 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]+	461.11908	201.7
[M+Na]+	483.10102	203.8
[M-H]-	459.10452	199.4
[M+NH4]+	478.14562	204.1
[M+K]+	499.07496	201.3
[M+H-H2O]+	443.10906	193.3
[M+HCOO]-	505.11000	213.5
[M+CH3COO]-	519.12565	228.2
[M+Na-2H]-	481.08647	196.0
[M]+	460.11125	199.3
[M]-	460.11235	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11908

201.7

[M+Na]+

483.10102

203.8

[M-H]-

459.10452

199.4

[M+NH4]+

478.14562

204.1

[M+K]+

499.07496

201.3

[M+H-H2O]+

443.10906

193.3

[M+HCOO]-

505.11000

213.5

[M+CH3COO]-

519.12565

228.2

[M+Na-2H]-

481.08647

196.0

[M]+

460.11125

199.3

[M]-

460.11235

199.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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