CID 3076996

133147-24-7

Structural Information

Molecular Formula
C30H36ClN5O6
SMILES
CCON(C)C(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C
InChI
InChI=1S/C30H36ClN5O6/c1-5-42-33(4)29(37)26-20(2)32-21(3)27(28(26)22-7-6-8-25(19-22)36(39)40)30(38)41-18-17-34-13-15-35(16-14-34)24-11-9-23(31)10-12-24/h6-12,19,28,32H,5,13-18H2,1-4H3
InChIKey
HTTHWVOTPBWVSY-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 5-[ethoxy(methyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2354 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.24268 241.6
[M+Na]+ 620.22462 241.0
[M-H]- 596.22812 248.4
[M+NH4]+ 615.26922 238.5
[M+K]+ 636.19856 232.5
[M+H-H2O]+ 580.23266 232.2
[M+HCOO]- 642.23360 248.2
[M+CH3COO]- 656.24925 256.5
[M+Na-2H]- 618.21007 238.2
[M]+ 597.23485 241.4
[M]- 597.23595 241.4
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.