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]+ 310.114606 168.9
[M+Na]+ 332.096548 173.4
[M-H]- 308.100054 166.6
[M+NH4]+ 327.141153 176.9
[M+K]+ 348.070488 170.0
[M+H-H2O]+ 292.104590 160.1
[M+HCOO]- 354.105531 180.4
[M+CH3COO]- 368.121181 199.8
[M+Na-2H]- 330.081996 166.6
[M]+ 309.10678142 163.3
[M]- 309.10787858 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.