CID 4887

Pranlukast

Structural Information

Molecular Formula
C27H23N5O4
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5
InChI
InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
InChIKey
NBQKINXMPLXUET-UHFFFAOYSA-N
Compound name
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

399
References

10923
Patents

481.17502 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.18230 216.3
[M+Na]+ 504.16424 233.0
[M+NH4]+ 499.20884 220.7
[M+K]+ 520.13818 226.7
[M-H]- 480.16774 223.6
[M+Na-2H]- 502.14969 226.1
[M]+ 481.17447 220.7
[M]- 481.17557 220.7
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