CID 3075020

171088-80-5

Structural Information

Molecular Formula
C22H21N5O3
SMILES
CC1=CC=C(C=C1)C2=CC(N3C(=NC(=N3)NC(=O)CCC(=O)O)N2)C4=CC=CC=C4
InChI
InChI=1S/C22H21N5O3/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-22(23-17)25-21(26-27)24-19(28)11-12-20(29)30/h2-10,13,18H,11-12H2,1H3,(H,29,30)(H2,23,24,25,26,28)
InChIKey
HXPLWFXSCNHFLP-UHFFFAOYSA-N
Compound name
4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.16443 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.171706 195.9
[M+Na]+ 426.153648 201.6
[M-H]- 402.157154 199.0
[M+NH4]+ 421.198253 201.6
[M+K]+ 442.127588 194.5
[M+H-H2O]+ 386.161690 184.5
[M+HCOO]- 448.162631 209.4
[M+CH3COO]- 462.178281 202.7
[M+Na-2H]- 424.139096 196.5
[M]+ 403.16388142 194.0
[M]- 403.16497858 194.0
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

No patent data available for this compound.