CID 6992483

2706-38-9

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H22N2O5/c1-11(2)8-13(15(21)17-9-14(19)20)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t13-/m0/s1
InChIKey
YJNQRRCNDSQTQO-ZDUSSCGKSA-N
Compound name
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

322.15286 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 177.2
[M+Na]+ 345.142078 178.7
[M-H]- 321.145584 178.3
[M+NH4]+ 340.186683 189.2
[M+K]+ 361.116018 178.1
[M+H-H2O]+ 305.150120 169.3
[M+HCOO]- 367.151061 196.6
[M+CH3COO]- 381.166711 210.3
[M+Na-2H]- 343.127526 175.8
[M]+ 322.15231142 177.8
[M]- 322.15340858 177.8
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