CID 3088934

Sr 45262 a

Structural Information

Molecular Formula
C24H25N3O6
SMILES
CN(C)CCCC(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C24H25N3O6/c1-25(2)12-6-9-18(23-11-5-8-17-7-3-4-10-22(17)23)16-33-24(28)19-13-20(26(29)30)15-21(14-19)27(31)32/h3-5,7-8,10-11,13-15,18H,6,9,12,16H2,1-2H3
InChIKey
DSPOWJLQCXOFQF-UHFFFAOYSA-N
Compound name
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.17435 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.18163 209.0
[M+Na]+ 474.16357 208.8
[M-H]- 450.16707 215.8
[M+NH4]+ 469.20817 215.6
[M+K]+ 490.13751 198.7
[M+H-H2O]+ 434.17161 206.9
[M+HCOO]- 496.17255 230.0
[M+CH3COO]- 510.18820 227.7
[M+Na-2H]- 472.14902 212.9
[M]+ 451.17380 208.9
[M]- 451.17490 208.9
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.