PubChemLite - 53221-75-3 (C27H19N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=CC=NC=C2)NC(=O)C3=C(C=C(C=C3)NC4=C5C=C(C=CC5=NC=C4)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35)

InChIKey

YUOOWNPVFAMPNZ-UHFFFAOYSA-N

Compound name

2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

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]+	522.15208	209.9
[M+Na]+	544.13402	208.8
[M-H]-	520.13752	219.4
[M+NH4]+	539.17862	208.7
[M+K]+	560.10796	195.4
[M+H-H2O]+	504.14206	203.4
[M+HCOO]-	566.14300	230.8
[M+CH3COO]-	580.15865	240.3
[M+Na-2H]-	542.11947	221.9
[M]+	521.14425	203.9
[M]-	521.14535	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.15208

209.9

[M+Na]+

544.13402

208.8

[M-H]-

520.13752

219.4

[M+NH4]+

539.17862

208.7

[M+K]+

560.10796

195.4

[M+H-H2O]+

504.14206

203.4

[M+HCOO]-

566.14300

230.8

[M+CH3COO]-

580.15865

240.3

[M+Na-2H]-

542.11947

221.9

[M]+

521.14425

203.9

[M]-

521.14535

203.9

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

53221-75-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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