PubChemLite - Schembl6078093 (C22H25Cl2N5O8)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CC(=O)NCC(=O)NCCC(=O)NCC(=O)O)O

InChI

InChI=1S/C22H25Cl2N5O8/c1-28(9-12-2-3-14(23)15(24)6-12)21(36)13-10-29(22(37)20(13)35)11-18(32)26-7-17(31)25-5-4-16(30)27-8-19(33)34/h2-3,6,35H,4-5,7-11H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)

InChIKey

WMXUIGVMNBUUOB-UHFFFAOYSA-N

Compound name

2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic 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]+	558.11531	221.7
[M+Na]+	580.09725	223.7
[M-H]-	556.10075	225.9
[M+NH4]+	575.14185	226.0
[M+K]+	596.07119	221.8
[M+H-H2O]+	540.10529	215.0
[M+HCOO]-	602.10623	231.9
[M+CH3COO]-	616.12188	256.4
[M+Na-2H]-	578.08270	215.2
[M]+	557.10748	227.9
[M]-	557.10858	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.11531

221.7

[M+Na]+

580.09725

223.7

[M-H]-

556.10075

225.9

[M+NH4]+

575.14185

226.0

[M+K]+

596.07119

221.8

[M+H-H2O]+

540.10529

215.0

[M+HCOO]-

602.10623

231.9

[M+CH3COO]-

616.12188

256.4

[M+Na-2H]-

578.08270

215.2

[M]+

557.10748

227.9

[M]-

557.10858

227.9

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

Schembl6078093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe