CID 3076994

133147-22-5

Structural Information

Molecular Formula
C36H41N5O6
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCOC(=O)C3=C(NC(=C(C3C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C)OCC5=CC=CC=C5)C)C
InChI
InChI=1S/C36H41N5O6/c1-25-11-8-9-16-31(25)40-19-17-39(18-20-40)21-22-46-36(43)33-27(3)37-26(2)32(34(33)29-14-10-15-30(23-29)41(44)45)35(42)38(4)47-24-28-12-6-5-7-13-28/h5-16,23,34,37H,17-22,24H2,1-4H3
InChIKey
RPZUBMVMHUJSAF-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)piperazin-1-yl]ethyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.30566 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31294 254.1
[M+Na]+ 662.29488 250.7
[M-H]- 638.29838 263.2
[M+NH4]+ 657.33948 247.1
[M+K]+ 678.26882 242.0
[M+H-H2O]+ 622.30292 241.7
[M+HCOO]- 684.30386 263.6
[M+CH3COO]- 698.31951 266.3
[M+Na-2H]- 660.28033 250.7
[M]+ 639.30511 250.0
[M]- 639.30621 250.0
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.