PubChemLite - Nsc711731 (C27H28N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N4C2=CC=C4

InChI

InChI=1S/C27H28N4O5/c1-3-35-24(32)16-15-21(27(34)36-4-2)30-26(33)18-11-13-19(14-12-18)28-25-23-10-7-17-31(23)22-9-6-5-8-20(22)29-25/h5-14,17,21H,3-4,15-16H2,1-2H3,(H,28,29)(H,30,33)

InChIKey

FJVGFBADZAJQEG-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoyl]amino]pentanedioate

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]+	489.21324	216.3
[M+Na]+	511.19518	219.6
[M-H]-	487.19868	221.7
[M+NH4]+	506.23978	223.0
[M+K]+	527.16912	216.0
[M+H-H2O]+	471.20322	205.2
[M+HCOO]-	533.20416	234.4
[M+CH3COO]-	547.21981	244.2
[M+Na-2H]-	509.18063	217.5
[M]+	488.20541	222.2
[M]-	488.20651	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21324

216.3

[M+Na]+

511.19518

219.6

[M-H]-

487.19868

221.7

[M+NH4]+

506.23978

223.0

[M+K]+

527.16912

216.0

[M+H-H2O]+

471.20322

205.2

[M+HCOO]-

533.20416

234.4

[M+CH3COO]-

547.21981

244.2

[M+Na-2H]-

509.18063

217.5

[M]+

488.20541

222.2

[M]-

488.20651

222.2

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

Nsc711731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe