PubChemLite - Schembl14014660 (C27H27N7O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C27H27N7O3S/c1-38(35,36)22-13-7-18(8-14-22)17-37-21-11-9-19(10-12-21)23-15-28-27-24(26-30-32-33-31-26)16-29-34(27)25(23)20-5-3-2-4-6-20/h7-16,20H,2-6,17H2,1H3,(H,30,31,32,33)

InChIKey

PUEOIUHXJUVYCB-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	530.19692	222.9
[M+Na]+	552.17886	231.3
[M-H]-	528.18236	230.8
[M+NH4]+	547.22346	222.8
[M+K]+	568.15280	222.3
[M+H-H2O]+	512.18690	211.2
[M+HCOO]-	574.18784	229.1
[M+CH3COO]-	588.20349	228.2
[M+Na-2H]-	550.16431	220.7
[M]+	529.18909	224.0
[M]-	529.19019	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.19692

222.9

[M+Na]+

552.17886

231.3

[M-H]-

528.18236

230.8

[M+NH4]+

547.22346

222.8

[M+K]+

568.15280

222.3

[M+H-H2O]+

512.18690

211.2

[M+HCOO]-

574.18784

229.1

[M+CH3COO]-

588.20349

228.2

[M+Na-2H]-

550.16431

220.7

[M]+

529.18909

224.0

[M]-

529.19019

224.0

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

Schembl14014660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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