CID 7408212

5591-94-6

Structural Information

Molecular Formula
C21H26N2O4
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCN)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H26N2O4/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1
InChIKey
GCKQVXGRLKRLHJ-IBGZPJMESA-N
Compound name
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

131
Patents

370.18927 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.196546 191.1
[M+Na]+ 393.178488 192.2
[M-H]- 369.181994 195.6
[M+NH4]+ 388.223093 201.2
[M+K]+ 409.152428 189.3
[M+H-H2O]+ 353.186530 181.1
[M+HCOO]- 415.187471 212.6
[M+CH3COO]- 429.203121 219.6
[M+Na-2H]- 391.163936 191.6
[M]+ 370.18872142 192.2
[M]- 370.18981858 192.2
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

patents stripe