CID 3066404

110263-73-5

Structural Information

Molecular Formula
C27H37N3O5
SMILES
CCCCCCCCCOC(=O)C1=CNC=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)NC3CCCC3
InChI
InChI=1S/C27H37N3O5/c1-2-3-4-5-6-7-12-17-35-27(32)23-19-28-18-22(26(31)29-20-13-8-9-14-20)25(23)21-15-10-11-16-24(21)30(33)34/h10-11,15-16,18-20,25,28H,2-9,12-14,17H2,1H3,(H,29,31)
InChIKey
QGUNSQCBASFRLR-UHFFFAOYSA-N
Compound name
nonyl 5-(cyclopentylcarbamoyl)-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.27332 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.28060 220.6
[M+Na]+ 506.26254 218.0
[M-H]- 482.26604 225.3
[M+NH4]+ 501.30714 225.3
[M+K]+ 522.23648 209.0
[M+H-H2O]+ 466.27058 214.2
[M+HCOO]- 528.27152 236.2
[M+CH3COO]- 542.28717 232.1
[M+Na-2H]- 504.24799 217.2
[M]+ 483.27277 216.8
[M]- 483.27387 216.8
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.