CID 56593270

2-(pyridine-3-carbonylamino)ethyl 2,6-dimethyl-1-(3-nitrooxypropyl)-4-(3-nitrophenyl)-4h-pyridine-3-carboxylate

Structural Information

Molecular Formula
C25H27N5O8
SMILES
CC1=CC(C(=C(N1CCCO[N+](=O)[O-])C)C(=O)OCCNC(=O)C2=CN=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C25H27N5O8/c1-17-14-22(19-6-3-8-21(15-19)29(33)34)23(18(2)28(17)11-5-12-38-30(35)36)25(32)37-13-10-27-24(31)20-7-4-9-26-16-20/h3-4,6-9,14-16,22H,5,10-13H2,1-2H3,(H,27,31)
InChIKey
MVNOFCICIVKGOI-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonylamino)ethyl 2,6-dimethyl-1-(3-nitrooxypropyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

525.186 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.19328 222.8
[M+Na]+ 548.17522 222.0
[M-H]- 524.17872 228.8
[M+NH4]+ 543.21982 222.2
[M+K]+ 564.14916 211.0
[M+H-H2O]+ 508.18326 218.2
[M+HCOO]- 570.18420 241.0
[M+CH3COO]- 584.19985 236.0
[M+Na-2H]- 546.16067 227.0
[M]+ 525.18545 222.1
[M]- 525.18655 222.1
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.