PubChemLite - Nsc77885 (C28H28N6O4)

Structural Information

Molecular Formula

SMILES

C1C(CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCC(CN5)O)O

InChI

InChI=1S/C28H28N6O4/c35-23-13-29-25(30-14-23)17-5-9-21(10-6-17)33-27(37)19-1-2-20(4-3-19)28(38)34-22-11-7-18(8-12-22)26-31-15-24(36)16-32-26/h1-12,23-24,35-36H,13-16H2,(H,29,30)(H,31,32)(H,33,37)(H,34,38)

InChIKey

KMGIUZXNLVSICS-UHFFFAOYSA-N

Compound name

1-N,4-N-bis[4-(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide

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]+	513.22448	217.2
[M+Na]+	535.20642	217.3
[M-H]-	511.20992	221.4
[M+NH4]+	530.25102	212.7
[M+K]+	551.18036	209.0
[M+H-H2O]+	495.21446	203.2
[M+HCOO]-	557.21540	224.3
[M+CH3COO]-	571.23105	219.1
[M+Na-2H]-	533.19187	217.3
[M]+	512.21665	206.2
[M]-	512.21775	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.22448

217.2

[M+Na]+

535.20642

217.3

[M-H]-

511.20992

221.4

[M+NH4]+

530.25102

212.7

[M+K]+

551.18036

209.0

[M+H-H2O]+

495.21446

203.2

[M+HCOO]-

557.21540

224.3

[M+CH3COO]-

571.23105

219.1

[M+Na-2H]-

533.19187

217.3

[M]+

512.21665

206.2

[M]-

512.21775

206.2

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

Nsc77885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe