CID 132387

141887-34-5

Structural Information

Molecular Formula
C23H22N6O2
SMILES
CCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=C(C=CC=N4)C(=O)O
InChI
InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKey
DLMNZGAILMQDHA-UHFFFAOYSA-N
Compound name
2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

72
Patents

414.18042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18770 198.8
[M+Na]+ 437.16964 213.0
[M+NH4]+ 432.21424 203.1
[M+K]+ 453.14358 208.4
[M-H]- 413.17314 203.5
[M+Na-2H]- 435.15509 209.0
[M]+ 414.17987 201.9
[M]- 414.18097 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe