PubChemLite - Brn 4773745 (C28H25IN4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)I)CN4C(=O)C5=CC=CC=C5C4=O)O

InChI

InChI=1S/C28H25IN4O4/c1-3-31(4-2)15-17-13-19(10-12-24(17)34)33-25(30-23-11-9-18(29)14-22(23)28(33)37)16-32-26(35)20-7-5-6-8-21(20)27(32)36/h5-14,34H,3-4,15-16H2,1-2H3

InChIKey

UHOGSFNYZZWMOK-UHFFFAOYSA-N

Compound name

2-[[3-[3-(diethylaminomethyl)-4-hydroxyphenyl]-6-iodo-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

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]+	609.09932	224.0
[M+Na]+	631.08126	225.6
[M-H]-	607.08476	224.6
[M+NH4]+	626.12586	225.6
[M+K]+	647.05520	224.7
[M+H-H2O]+	591.08930	208.4
[M+HCOO]-	653.09024	234.8
[M+CH3COO]-	667.10589	227.2
[M+Na-2H]-	629.06671	211.7
[M]+	608.09149	225.7
[M]-	608.09259	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.09932

224.0

[M+Na]+

631.08126

225.6

[M-H]-

607.08476

224.6

[M+NH4]+

626.12586

225.6

[M+K]+

647.05520

224.7

[M+H-H2O]+

591.08930

208.4

[M+HCOO]-

653.09024

234.8

[M+CH3COO]-

667.10589

227.2

[M+Na-2H]-

629.06671

211.7

[M]+

608.09149

225.7

[M]-

608.09259

225.7

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

Brn 4773745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe