CID 13880742

L-histidine, n-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-, phenylmethyl ester, (s)-

Structural Information

Molecular Formula
C19H21N5O5
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H21N5O5/c1-24-16(25)8-14(23-19(24)28)17(26)22-15(7-13-9-20-11-21-13)18(27)29-10-12-5-3-2-4-6-12/h2-6,9,11,14-15H,7-8,10H2,1H3,(H,20,21)(H,22,26)(H,23,28)/t14-,15-/m0/s1
InChIKey
FQMLBKZTDAHLHQ-GJZGRUSLSA-N
Compound name
benzyl (2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.15427 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16155 191.7
[M+Na]+ 422.14349 199.1
[M+NH4]+ 417.18809 193.2
[M+K]+ 438.11743 198.8
[M-H]- 398.14699 191.0
[M+Na-2H]- 420.12894 194.4
[M]+ 399.15372 191.7
[M]- 399.15482 191.7
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

No patent data available for this compound.