CID 135744253

168152-93-0

Structural Information

Molecular Formula
C27H22N8O2
SMILES
C1=CC=C(C=C1)COCC2=C(C(=O)NC3=NC=NN23)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6
InChI
InChI=1S/C27H22N8O2/c36-26-23(24(35-27(30-26)28-17-29-35)16-37-15-19-6-2-1-3-7-19)14-18-10-12-20(13-11-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h1-13,17H,14-16H2,(H,28,29,30,36)(H,31,32,33,34)
InChIKey
YJLJGOGRDUCEET-UHFFFAOYSA-N
Compound name
7-(phenylmethoxymethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

490.18658 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19386 215.3
[M+Na]+ 513.17580 233.5
[M+NH4]+ 508.22040 219.0
[M+K]+ 529.14974 229.0
[M-H]- 489.17930 220.7
[M+Na-2H]- 511.16125 226.6
[M]+ 490.18603 219.4
[M]- 490.18713 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe