PubChemLite - Schembl14014701 (C27H27N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)OC)OC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C27H27N7O2/c1-17-8-11-21(35-2)14-24(17)36-20-12-9-18(10-13-20)22-15-28-27-23(26-30-32-33-31-26)16-29-34(27)25(22)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3,(H,30,31,32,33)

InChIKey

XQYLEJXMZBZCCI-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(5-methoxy-2-methylphenoxy)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]+	482.22991	215.3
[M+Na]+	504.21185	222.7
[M-H]-	480.21535	222.6
[M+NH4]+	499.25645	216.0
[M+K]+	520.18579	213.3
[M+H-H2O]+	464.21989	200.2
[M+HCOO]-	526.22083	225.9
[M+CH3COO]-	540.23648	220.8
[M+Na-2H]-	502.19730	212.4
[M]+	481.22208	214.6
[M]-	481.22318	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22991

215.3

[M+Na]+

504.21185

222.7

[M-H]-

480.21535

222.6

[M+NH4]+

499.25645

216.0

[M+K]+

520.18579

213.3

[M+H-H2O]+

464.21989

200.2

[M+HCOO]-

526.22083

225.9

[M+CH3COO]-

540.23648

220.8

[M+Na-2H]-

502.19730

212.4

[M]+

481.22208

214.6

[M]-

481.22318

214.6

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

Schembl14014701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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