PubChemLite - Schembl14014902 (C26H25N3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C(=O)O)N=C3)C5CCCCC5

InChI

InChI=1S/C26H25N3O4S/c1-34(32,33)21-9-5-8-20(14-21)17-10-12-18(13-11-17)22-15-27-25-23(26(30)31)16-28-29(25)24(22)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7H2,1H3,(H,30,31)

InChIKey

SXCMYQAEHAZHTI-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic 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]+	476.16388	213.8
[M+Na]+	498.14582	221.0
[M-H]-	474.14932	222.5
[M+NH4]+	493.19042	219.3
[M+K]+	514.11976	213.9
[M+H-H2O]+	458.15386	203.4
[M+HCOO]-	520.15480	222.6
[M+CH3COO]-	534.17045	220.8
[M+Na-2H]-	496.13127	212.9
[M]+	475.15605	214.7
[M]-	475.15715	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16388

213.8

[M+Na]+

498.14582

221.0

[M-H]-

474.14932

222.5

[M+NH4]+

493.19042

219.3

[M+K]+

514.11976

213.9

[M+H-H2O]+

458.15386

203.4

[M+HCOO]-

520.15480

222.6

[M+CH3COO]-

534.17045

220.8

[M+Na-2H]-

496.13127

212.9

[M]+

475.15605

214.7

[M]-

475.15715

214.7

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

Schembl14014902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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