CID 376097

Nsc656580

Structural Information

Molecular Formula
C16H22N8O6
SMILES
CC1=NC=C(N1CCNC(=O)CCC(=O)NCCCN2C=CN=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H22N8O6/c1-12-20-11-15(23(27)28)22(12)10-7-18-14(26)4-3-13(25)17-5-2-8-21-9-6-19-16(21)24(29)30/h6,9,11H,2-5,7-8,10H2,1H3,(H,17,25)(H,18,26)
InChIKey
AXRHRVXODICVJX-UHFFFAOYSA-N
Compound name
N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-N-[3-(2-nitroimidazol-1-yl)propyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.16623 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.17351 192.9
[M+Na]+ 445.15545 194.6
[M-H]- 421.15895 196.1
[M+NH4]+ 440.20005 198.0
[M+K]+ 461.12939 184.5
[M+H-H2O]+ 405.16349 190.5
[M+HCOO]- 467.16443 215.8
[M+CH3COO]- 481.18008 216.6
[M+Na-2H]- 443.14090 199.8
[M]+ 422.16568 192.2
[M]- 422.16678 192.2
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.