PubChemLite - Schembl14014686 (C28H29N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6)OC

InChI

InChI=1S/C28H29N7O2/c1-18-14-19(8-13-25(18)36-2)17-37-22-11-9-20(10-12-22)23-15-29-28-24(27-31-33-34-32-27)16-30-35(28)26(23)21-6-4-3-5-7-21/h8-16,21H,3-7,17H2,1-2H3,(H,31,32,33,34)

InChIKey

JFYVOHQYHDTYBX-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(4-methoxy-3-methylphenyl)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]+	496.24556	219.0
[M+Na]+	518.22750	226.0
[M-H]-	494.23100	226.1
[M+NH4]+	513.27210	219.2
[M+K]+	534.20144	216.4
[M+H-H2O]+	478.23554	203.8
[M+HCOO]-	540.23648	229.3
[M+CH3COO]-	554.25213	224.1
[M+Na-2H]-	516.21295	215.6
[M]+	495.23773	218.6
[M]-	495.23883	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.24556

219.0

[M+Na]+

518.22750

226.0

[M-H]-

494.23100

226.1

[M+NH4]+

513.27210

219.2

[M+K]+

534.20144

216.4

[M+H-H2O]+

478.23554

203.8

[M+HCOO]-

540.23648

229.3

[M+CH3COO]-

554.25213

224.1

[M+Na-2H]-

516.21295

215.6

[M]+

495.23773

218.6

[M]-

495.23883

218.6

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

Schembl14014686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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