CID 460417

Mcs-654

Structural Information

Molecular Formula
C14H21N3O2
SMILES
CC(=O)N[C@@H](CCCN)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C14H21N3O2/c1-11(18)17-13(8-5-9-15)14(19)16-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10,15H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKey
RFRQCYKTWGWCAI-ZDUSSCGKSA-N
Compound name
(2S)-2-acetamido-5-amino-N-benzylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.1634 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.17068 164.3
[M+Na]+ 286.15262 166.7
[M-H]- 262.15612 166.5
[M+NH4]+ 281.19722 179.2
[M+K]+ 302.12656 164.7
[M+H-H2O]+ 246.16066 156.4
[M+HCOO]- 308.16160 187.5
[M+CH3COO]- 322.17725 204.5
[M+Na-2H]- 284.13807 165.9
[M]+ 263.16285 162.1
[M]- 263.16395 162.1
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.