PubChemLite - Schembl6214000 (C27H26N8O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)NC4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H26N8O3/c36-25(29-27-30-33-34-31-27)21-15-22-28-24(23(26(37)35(22)32-21)18-9-5-2-6-10-18)19-11-13-20(14-12-19)38-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,32H,2,5-6,9-10,16H2,(H2,29,30,31,33,34,36)

InChIKey

ZVRFEKFWFBRQIU-UHFFFAOYSA-N

Compound name

6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-N-(2H-tetrazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide

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]+	511.22008	212.7
[M+Na]+	533.20202	217.8
[M-H]-	509.20552	219.1
[M+NH4]+	528.24662	211.0
[M+K]+	549.17596	208.5
[M+H-H2O]+	493.21006	198.6
[M+HCOO]-	555.21100	222.9
[M+CH3COO]-	569.22665	217.1
[M+Na-2H]-	531.18747	211.8
[M]+	510.21225	209.3
[M]-	510.21335	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22008

212.7

[M+Na]+

533.20202

217.8

[M-H]-

509.20552

219.1

[M+NH4]+

528.24662

211.0

[M+K]+

549.17596

208.5

[M+H-H2O]+

493.21006

198.6

[M+HCOO]-

555.21100

222.9

[M+CH3COO]-

569.22665

217.1

[M+Na-2H]-

531.18747

211.8

[M]+

510.21225

209.3

[M]-

510.21335

209.3

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

Schembl6214000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe