CID 73777259

1616632-77-9

Structural Information

Molecular Formula
C24H26N4O
SMILES
CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5
InChI
InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
InChIKey
VLULRUCCHYVXOH-UHFFFAOYSA-N
Compound name
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

98
References

545
Patents

386.21066 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21794 199.0
[M+Na]+ 409.19988 205.4
[M-H]- 385.20338 203.9
[M+NH4]+ 404.24448 208.0
[M+K]+ 425.17382 197.0
[M+H-H2O]+ 369.20792 185.6
[M+HCOO]- 431.20886 210.1
[M+CH3COO]- 445.22451 206.0
[M+Na-2H]- 407.18533 198.3
[M]+ 386.21011 195.4
[M]- 386.21121 195.4
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

patents stripe