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 191.5
[M+Na]+ 422.14349 194.2
[M-H]- 398.14699 193.0
[M+NH4]+ 417.18809 195.8
[M+K]+ 438.11743 189.7
[M+H-H2O]+ 382.15153 180.5
[M+HCOO]- 444.15247 203.4
[M+CH3COO]- 458.16812 218.0
[M+Na-2H]- 420.12894 188.8
[M]+ 399.15372 187.4
[M]- 399.15482 187.4
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.