CID 13880739

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

Structural Information

Molecular Formula
C12H15N5O5
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O
InChI
InChI=1S/C12H15N5O5/c1-17-9(18)3-7(16-12(17)22)10(19)15-8(11(20)21)2-6-4-13-5-14-6/h4-5,7-8H,2-3H2,1H3,(H,13,14)(H,15,19)(H,16,22)(H,20,21)/t7-,8-/m0/s1
InChIKey
SJFUROMOGYRUFT-YUMQZZPRSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.10733 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11461 168.9
[M+Na]+ 332.09655 173.4
[M-H]- 308.10005 166.6
[M+NH4]+ 327.14115 176.9
[M+K]+ 348.07049 170.0
[M+H-H2O]+ 292.10459 160.1
[M+HCOO]- 354.10553 180.4
[M+CH3COO]- 368.12118 199.8
[M+Na-2H]- 330.08200 166.6
[M]+ 309.10678 163.3
[M]- 309.10788 163.3
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.