CID 131462

132031-81-3

Structural Information

Molecular Formula
C26H35N3O5
SMILES
CCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)NC3CC3)C)C
InChI
InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-26(31)23-18(3)27-17(2)22(25(30)28-19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,24,27H,4-8,11,14-16H2,1-3H3,(H,28,30)
InChIKey
IAWVGADTHVEXRD-UHFFFAOYSA-N
Compound name
octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3
Patents

469.25766 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.26494 213.0
[M+Na]+ 492.24688 224.5
[M+NH4]+ 487.29148 217.5
[M+K]+ 508.22082 222.1
[M-H]- 468.25038 223.9
[M+Na-2H]- 490.23233 218.6
[M]+ 469.25711 218.4
[M]- 469.25821 218.4
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