CID 86135756

99616-64-5

Structural Information

Molecular Formula
C13H21N5O6
SMILES
CC1=NC=C(N1CCOC(=O)NCCCCC(C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H21N5O6/c1-9-16-8-11(18(22)23)17(9)6-7-24-13(21)15-5-3-2-4-10(14)12(19)20/h8,10H,2-7,14H2,1H3,(H,15,21)(H,19,20)
InChIKey
XHEHCVNMLLVAAZ-UHFFFAOYSA-N
Compound name
2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.14917 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15645 175.0
[M+Na]+ 366.13839 177.6
[M-H]- 342.14189 174.2
[M+NH4]+ 361.18299 184.7
[M+K]+ 382.11233 172.7
[M+H-H2O]+ 326.14643 170.7
[M+HCOO]- 388.14737 195.6
[M+CH3COO]- 402.16302 206.4
[M+Na-2H]- 364.12384 176.5
[M]+ 343.14862 174.6
[M]- 343.14972 174.6
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.