CID 656730

S9947

Structural Information

Molecular Formula
C29H27N3O3
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4
InChI
InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChIKey
FLOLVFLAXFXKBU-UHFFFAOYSA-N
Compound name
benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

31
Patents

465.20523 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.21251 214.2
[M+Na]+ 488.19445 216.0
[M-H]- 464.19795 223.9
[M+NH4]+ 483.23905 218.5
[M+K]+ 504.16839 209.6
[M+H-H2O]+ 448.20249 200.7
[M+HCOO]- 510.20343 235.1
[M+CH3COO]- 524.21908 237.8
[M+Na-2H]- 486.17990 216.8
[M]+ 465.20468 213.7
[M]- 465.20578 213.7
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