CID 1039970

608491-76-5

Structural Information

Molecular Formula
C25H25N5O2
SMILES
CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3C4CCCC4)C(=O)NCC5=CC=CC=C5)C=C1
InChI
InChI=1S/C25H25N5O2/c1-16-11-12-21-28-23-20(25(32)29(21)15-16)13-19(22(26)30(23)18-9-5-6-10-18)24(31)27-14-17-7-3-2-4-8-17/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,31)
InChIKey
AOMCRVAIKYXRKE-UHFFFAOYSA-N
Compound name
N-benzyl-7-cyclopentyl-6-imino-13-methyl-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

2
References

0
Patents

427.20084 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20812 203.6
[M+Na]+ 450.19006 218.8
[M+NH4]+ 445.23466 210.0
[M+K]+ 466.16400 212.0
[M-H]- 426.19356 209.9
[M+Na-2H]- 448.17551 211.4
[M]+ 427.20029 207.4
[M]- 427.20139 207.4
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

No patent data available for this compound.