PubChemLite - Nsc688811 (C22H20N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(C(=N2)NCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C22H20N4O7/c27-17(28)10-9-16(21(30)31)26-20(29)13-7-5-12(6-8-13)11-23-19-18(22(32)33)24-14-3-1-2-4-15(14)25-19/h1-8,16H,9-11H2,(H,23,25)(H,26,29)(H,27,28)(H,30,31)(H,32,33)

InChIKey

KTSGGWXJZLGWHK-UHFFFAOYSA-N

Compound name

2-[[4-[[(3-carboxyquinoxalin-2-yl)amino]methyl]benzoyl]amino]pentanedioic 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]+	453.14048	199.7
[M+Na]+	475.12242	201.6
[M-H]-	451.12592	200.2
[M+NH4]+	470.16702	202.5
[M+K]+	491.09636	199.1
[M+H-H2O]+	435.13046	189.5
[M+HCOO]-	497.13140	212.8
[M+CH3COO]-	511.14705	233.0
[M+Na-2H]-	473.10787	200.4
[M]+	452.13265	199.6
[M]-	452.13375	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.14048

199.7

[M+Na]+

475.12242

201.6

[M-H]-

451.12592

200.2

[M+NH4]+

470.16702

202.5

[M+K]+

491.09636

199.1

[M+H-H2O]+

435.13046

189.5

[M+HCOO]-

497.13140

212.8

[M+CH3COO]-

511.14705

233.0

[M+Na-2H]-

473.10787

200.4

[M]+

452.13265

199.6

[M]-

452.13375

199.6

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

Nsc688811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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