CID 119325

Cd-349

Structural Information

Molecular Formula
C21H24N4O12
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)O[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCO[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O12/c1-12(37-25(32)33)11-35-21(27)18-14(3)22-13(2)17(20(26)34-8-5-9-36-24(30)31)19(18)15-6-4-7-16(10-15)23(28)29/h4,6-7,10,12,19,22H,5,8-9,11H2,1-3H3
InChIKey
QSTCLWROWBZZLA-UHFFFAOYSA-N
Compound name
5-O-(2-nitrooxypropyl) 3-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

6
Patents

524.1391 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.14638 205.8
[M+Na]+ 547.12832 211.2
[M+NH4]+ 542.17292 214.6
[M+K]+ 563.10226 220.2
[M-H]- 523.13182 203.9
[M+Na-2H]- 545.11377 202.3
[M]+ 524.13855 208.5
[M]- 524.13965 208.5
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

patents stripe