CID 456156

Chembl25273

Structural Information

Molecular Formula
C20H24N6O6
SMILES
C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])OCCCCCCOC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C20H24N6O6/c21-19(22)13-5-7-17(15(11-13)25(27)28)31-9-3-1-2-4-10-32-18-8-6-14(20(23)24)12-16(18)26(29)30/h5-8,11-12H,1-4,9-10H2,(H3,21,22)(H3,23,24)
InChIKey
IOYRBKHINZZFQR-UHFFFAOYSA-N
Compound name
4-[6-(4-carbamimidoyl-2-nitrophenoxy)hexoxy]-3-nitrobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.17572 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18300 197.6
[M+Na]+ 467.16494 196.7
[M-H]- 443.16844 201.9
[M+NH4]+ 462.20954 231.9
[M+K]+ 483.13888 185.7
[M+H-H2O]+ 427.17298 195.5
[M+HCOO]- 489.17392 240.7
[M+CH3COO]- 503.18957 229.2
[M+Na-2H]- 465.15039 201.3
[M]+ 444.17517 192.2
[M]- 444.17627 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

literature stripe

Patent stripe

No patent data available for this compound.