CID 460444

Mcs-668

Structural Information

Molecular Formula
C24H32N4O3
SMILES
CC(=O)N[C@@H](CCCCN(CC1=CC=CC=C1)C(=O)NC)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C24H32N4O3/c1-19(29)27-22(23(30)26-17-20-11-5-3-6-12-20)15-9-10-16-28(24(31)25-2)18-21-13-7-4-8-14-21/h3-8,11-14,22H,9-10,15-18H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)/t22-/m0/s1
InChIKey
HCSFVQIFIQJOFV-QFIPXVFZSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[benzyl(methylcarbamoyl)amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.24744 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25472 207.3
[M+Na]+ 447.23666 205.6
[M-H]- 423.24016 213.1
[M+NH4]+ 442.28126 215.3
[M+K]+ 463.21060 203.7
[M+H-H2O]+ 407.24470 196.3
[M+HCOO]- 469.24564 229.9
[M+CH3COO]- 483.26129 240.0
[M+Na-2H]- 445.22211 206.4
[M]+ 424.24689 207.4
[M]- 424.24799 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.