CID 4991082

608106-45-2

Structural Information

Molecular Formula
C25H27N5O2
SMILES
CCCCCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C25H27N5O2/c1-2-3-4-9-15-30-22(26)19(24(31)27-17-18-11-6-5-7-12-18)16-20-23(30)28-21-13-8-10-14-29(21)25(20)32/h5-8,10-14,16,26H,2-4,9,15,17H2,1H3,(H,27,31)
InChIKey
MUAPEMWEJAZQKE-UHFFFAOYSA-N
Compound name
N-benzyl-7-hexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.21646 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22374 206.9
[M+Na]+ 452.20568 215.0
[M-H]- 428.20918 211.3
[M+NH4]+ 447.25028 213.8
[M+K]+ 468.17962 206.6
[M+H-H2O]+ 412.21372 194.3
[M+HCOO]- 474.21466 225.7
[M+CH3COO]- 488.23031 214.6
[M+Na-2H]- 450.19113 212.9
[M]+ 429.21591 210.3
[M]- 429.21701 210.3
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.