CID 460440

Mcs-662

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CC(=O)N[C@@H](CCCN(CC1=CC=CC=C1)C(=O)NC)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C23H30N4O3/c1-18(28)26-21(22(29)25-16-19-10-5-3-6-11-19)14-9-15-27(23(30)24-2)17-20-12-7-4-8-13-20/h3-8,10-13,21H,9,14-17H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)/t21-/m0/s1
InChIKey
ONTNUZPQYORNPQ-NRFANRHFSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[benzyl(methylcarbamoyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.23178 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 202.9
[M+Na]+ 433.22100 201.7
[M-H]- 409.22450 209.0
[M+NH4]+ 428.26560 211.5
[M+K]+ 449.19494 200.0
[M+H-H2O]+ 393.22904 192.1
[M+HCOO]- 455.22998 225.9
[M+CH3COO]- 469.24563 237.1
[M+Na-2H]- 431.20645 202.6
[M]+ 410.23123 202.7
[M]- 410.23233 202.7
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.