CID 3065371

107812-70-4

Structural Information

Molecular Formula
C37H36N2O6P
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C37H35N2O6P/c1-4-44-36(40)33-26(3)38-32(35(37(41)45-5-2)34(33)27-16-15-17-28(24-27)39(42)43)25-46(29-18-9-6-10-19-29,30-20-11-7-12-21-30)31-22-13-8-14-23-31/h6-24,34H,4-5,25H2,1-3H3/p+1
InChIKey
RUAWWDBCFCZEJV-UHFFFAOYSA-O
Compound name
[3,5-bis(ethoxycarbonyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

635.2311 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.23838 260.2
[M+Na]+ 658.22032 256.7
[M-H]- 634.22382 269.7
[M+NH4]+ 653.26492 255.5
[M+K]+ 674.19426 242.6
[M+H-H2O]+ 618.22836 249.0
[M+HCOO]- 680.22930 276.4
[M+CH3COO]- 694.24495 251.5
[M+Na-2H]- 656.20577 259.2
[M]+ 635.23055 256.1
[M]- 635.23165 256.1
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.