CID 73002

13726-52-8

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
RJXFBLRRPYBPTM-ZDUSSCGKSA-N
Compound name
diethyl (2S)-2-[(4-aminobenzoyl)amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

171
Patents

322.15286 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 176.9
[M+Na]+ 345.142078 180.0
[M-H]- 321.145584 179.2
[M+NH4]+ 340.186683 189.8
[M+K]+ 361.116018 179.4
[M+H-H2O]+ 305.150120 168.8
[M+HCOO]- 367.151061 198.2
[M+CH3COO]- 381.166711 212.5
[M+Na-2H]- 343.127526 175.5
[M]+ 322.15231142 179.4
[M]- 322.15340858 179.4
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

patents stripe