PubChemLite - Nsc711732 (C28H27F3N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

InChI

InChI=1S/C28H27F3N4O5/c1-3-39-24(36)14-12-20(27(38)40-4-2)34-26(37)17-7-10-19(11-8-17)32-25-23-6-5-15-35(23)22-13-9-18(28(29,30)31)16-21(22)33-25/h5-11,13,15-16,20H,3-4,12,14H2,1-2H3,(H,32,33)(H,34,37)

InChIKey

QUOBMPMPRJPGEG-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]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]+	557.20064	230.7
[M+Na]+	579.18258	235.0
[M-H]-	555.18608	232.6
[M+NH4]+	574.22718	234.8
[M+K]+	595.15652	230.6
[M+H-H2O]+	539.19062	217.7
[M+HCOO]-	601.19156	243.5
[M+CH3COO]-	615.20721	255.6
[M+Na-2H]-	577.16803	230.3
[M]+	556.19281	233.9
[M]-	556.19391	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20064

230.7

[M+Na]+

579.18258

235.0

[M-H]-

555.18608

232.6

[M+NH4]+

574.22718

234.8

[M+K]+

595.15652

230.6

[M+H-H2O]+

539.19062

217.7

[M+HCOO]-

601.19156

243.5

[M+CH3COO]-

615.20721

255.6

[M+Na-2H]-

577.16803

230.3

[M]+

556.19281

233.9

[M]-

556.19391

233.9

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

Nsc711732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe