PubChemLite - Cl-329167 (C30H32N6O2)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(C=C(C=C2)C(C)(C)OC)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C30H32N6O2/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,32,33,34,35)

InChIKey

XZCUIMYYMKTCBA-UHFFFAOYSA-N

Compound name

2-butyl-6-(2-methoxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

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]+	509.26595	233.1
[M+Na]+	531.24789	241.7
[M-H]-	507.25139	238.4
[M+NH4]+	526.29249	232.9
[M+K]+	547.22183	231.2
[M+H-H2O]+	491.25593	218.4
[M+HCOO]-	553.25687	244.4
[M+CH3COO]-	567.27252	238.2
[M+Na-2H]-	529.23334	233.9
[M]+	508.25812	237.0
[M]-	508.25922	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.26595

233.1

[M+Na]+

531.24789

241.7

[M-H]-

507.25139

238.4

[M+NH4]+

526.29249

232.9

[M+K]+

547.22183

231.2

[M+H-H2O]+

491.25593

218.4

[M+HCOO]-

553.25687

244.4

[M+CH3COO]-

567.27252

238.2

[M+Na-2H]-

529.23334

233.9

[M]+

508.25812

237.0

[M]-

508.25922

237.0

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

Cl-329167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe