PubChemLite - Schembl4707494 (C33H28ClN7O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C33H28ClN7O3/c34-25-11-6-20(7-12-25)27-15-10-23(33(42)43)16-24(27)19-44-26-13-8-21(9-14-26)28-17-35-32-29(31-37-39-40-38-31)18-36-41(32)30(28)22-4-2-1-3-5-22/h6-18,22H,1-5,19H2,(H,42,43)(H,37,38,39,40)

InChIKey

DWCNUSOHRKDCJC-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid

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]+	606.20148	234.7
[M+Na]+	628.18342	240.5
[M-H]-	604.18692	243.4
[M+NH4]+	623.22802	229.9
[M+K]+	644.15736	230.0
[M+H-H2O]+	588.19146	218.4
[M+HCOO]-	650.19240	237.6
[M+CH3COO]-	664.20805	237.5
[M+Na-2H]-	626.16887	229.5
[M]+	605.19365	234.3
[M]-	605.19475	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.20148

234.7

[M+Na]+

628.18342

240.5

[M-H]-

604.18692

243.4

[M+NH4]+

623.22802

229.9

[M+K]+

644.15736

230.0

[M+H-H2O]+

588.19146

218.4

[M+HCOO]-

650.19240

237.6

[M+CH3COO]-

664.20805

237.5

[M+Na-2H]-

626.16887

229.5

[M]+

605.19365

234.3

[M]-

605.19475

234.3

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

Schembl4707494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe