CID 5326312

58117-53-6

Structural Information

Molecular Formula
C14H21N3O3
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)N)N
InChI
InChI=1S/C14H21N3O3/c15-12(13(16)18)8-4-5-9-17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKey
KZEBEQIWVUMFSB-LBPRGKRZSA-N
Compound name
benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

279.1583 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.165576 166.9
[M+Na]+ 302.147518 169.2
[M-H]- 278.151024 168.5
[M+NH4]+ 297.192123 180.8
[M+K]+ 318.121458 167.5
[M+H-H2O]+ 262.155560 158.7
[M+HCOO]- 324.156501 189.7
[M+CH3COO]- 338.172151 206.2
[M+Na-2H]- 300.132966 167.6
[M]+ 279.15775142 165.1
[M]- 279.15884858 165.1
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

patents stripe