CID 460414

Mcs-651

Structural Information

Molecular Formula
C22H27N3O4
SMILES
CC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C22H27N3O4/c1-17(26)25-20(21(27)24-15-18-9-4-2-5-10-18)13-8-14-23-22(28)29-16-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-16H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t20-/m0/s1
InChIKey
XUSNIBQZEPHKPC-FQEVSTJZSA-N
Compound name
benzyl N-[(4S)-4-acetamido-5-(benzylamino)-5-oxopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.20016 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20744 197.4
[M+Na]+ 420.18938 197.1
[M-H]- 396.19288 202.2
[M+NH4]+ 415.23398 206.2
[M+K]+ 436.16332 194.6
[M+H-H2O]+ 380.19742 187.0
[M+HCOO]- 442.19836 219.4
[M+CH3COO]- 456.21401 227.9
[M+Na-2H]- 418.17483 197.8
[M]+ 397.19961 197.7
[M]- 397.20071 197.7
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.