PubChemLite - Nsc687767 (C26H23N5O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=CC=C1NCC(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)C

InChI

InChI=1S/C26H23N5O6S/c1-16(32)19-7-3-5-9-22(19)27-14-25(34)29-31-15-28-23-12-11-18(13-21(23)26(31)35)38(36,37)30-24-10-6-4-8-20(24)17(2)33/h3-13,15,27,30H,14H2,1-2H3,(H,29,34)

InChIKey

KOVFPJIWVIKHOP-UHFFFAOYSA-N

Compound name

2-(2-acetylanilino)-N-[6-[(2-acetylphenyl)sulfamoyl]-4-oxoquinazolin-3-yl]acetamide

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]+	534.14418	221.8
[M+Na]+	556.12612	226.2
[M-H]-	532.12962	229.3
[M+NH4]+	551.17072	223.5
[M+K]+	572.10006	221.5
[M+H-H2O]+	516.13416	210.4
[M+HCOO]-	578.13510	235.4
[M+CH3COO]-	592.15075	253.3
[M+Na-2H]-	554.11157	226.1
[M]+	533.13635	225.6
[M]-	533.13745	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14418

221.8

[M+Na]+

556.12612

226.2

[M-H]-

532.12962

229.3

[M+NH4]+

551.17072

223.5

[M+K]+

572.10006

221.5

[M+H-H2O]+

516.13416

210.4

[M+HCOO]-

578.13510

235.4

[M+CH3COO]-

592.15075

253.3

[M+Na-2H]-

554.11157

226.1

[M]+

533.13635

225.6

[M]-

533.13745

225.6

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

Nsc687767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe