CID 97961399

887769-34-8

Structural Information

Molecular Formula
C36H39N3O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C36H39N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30H,20-21,23H2,1-6H3
InChIKey
JIWNIVBUTXSUBK-UHFFFAOYSA-N
Compound name
3-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

609.2839 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29118 250.9
[M+Na]+ 632.27312 249.6
[M-H]- 608.27662 261.7
[M+NH4]+ 627.31772 249.2
[M+K]+ 648.24706 243.2
[M+H-H2O]+ 592.28116 240.9
[M+HCOO]- 654.28210 266.7
[M+CH3COO]- 668.29775 263.8
[M+Na-2H]- 630.25857 249.6
[M]+ 609.28335 254.1
[M]- 609.28445 254.1
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.