CID 460416

Mcs-653

Structural Information

Molecular Formula
C23H29N3O4
SMILES
CC(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C23H29N3O4/c1-18(27)26-21(22(28)25-16-19-10-4-2-5-11-19)14-8-9-15-24-23(29)30-17-20-12-6-3-7-13-20/h2-7,10-13,21H,8-9,14-17H2,1H3,(H,24,29)(H,25,28)(H,26,27)/t21-/m0/s1
InChIKey
QCKOGSHUYPJMAE-NRFANRHFSA-N
Compound name
benzyl N-[(5S)-5-acetamido-6-(benzylamino)-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.21582 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22310 201.7
[M+Na]+ 434.20504 201.1
[M-H]- 410.20854 206.4
[M+NH4]+ 429.24964 209.9
[M+K]+ 450.17898 198.4
[M+H-H2O]+ 394.21308 191.2
[M+HCOO]- 456.21402 223.4
[M+CH3COO]- 470.22967 230.8
[M+Na-2H]- 432.19049 201.7
[M]+ 411.21527 202.4
[M]- 411.21637 202.4
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.