CID 3008185

L-serine, n2-[(phenylmethoxy)carbonyl]-l-asparaginyl-, methyl ester

Structural Information

Molecular Formula
C16H21N3O7
SMILES
COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21N3O7/c1-25-15(23)12(8-20)18-14(22)11(7-13(17)21)19-16(24)26-9-10-5-3-2-4-6-10/h2-6,11-12,20H,7-9H2,1H3,(H2,17,21)(H,18,22)(H,19,24)/t11-,12-/m0/s1
InChIKey
ZXDZXXDHPYUELP-RYUDHWBXSA-N
Compound name
methyl (2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.13794 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14522 183.7
[M+Na]+ 390.12716 183.9
[M-H]- 366.13066 184.2
[M+NH4]+ 385.17176 192.8
[M+K]+ 406.10110 184.9
[M+H-H2O]+ 350.13520 175.0
[M+HCOO]- 412.13614 203.1
[M+CH3COO]- 426.15179 219.6
[M+Na-2H]- 388.11261 181.0
[M]+ 367.13739 183.9
[M]- 367.13849 183.9
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.