PubChemLite - Db04517 (C20H24N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N1)CC2=C(C(=CN2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O

InChI

InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)

InChIKey

LCAXMKQKEYTFDM-UHFFFAOYSA-N

Compound name

3-[5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]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]+	421.16054	195.7
[M+Na]+	443.14248	199.9
[M-H]-	419.14598	193.2
[M+NH4]+	438.18708	202.2
[M+K]+	459.11642	196.0
[M+H-H2O]+	403.15052	188.8
[M+HCOO]-	465.15146	207.4
[M+CH3COO]-	479.16711	215.7
[M+Na-2H]-	441.12793	187.2
[M]+	420.15271	197.7
[M]-	420.15381	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16054

195.7

[M+Na]+

443.14248

199.9

[M-H]-

419.14598

193.2

[M+NH4]+

438.18708

202.2

[M+K]+

459.11642

196.0

[M+H-H2O]+

403.15052

188.8

[M+HCOO]-

465.15146

207.4

[M+CH3COO]-

479.16711

215.7

[M+Na-2H]-

441.12793

187.2

[M]+

420.15271

197.7

[M]-

420.15381

197.7

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

Db04517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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