CID 3072940

145194-47-4

Structural Information

Molecular Formula
C28H34N3O7P
SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCNCC4=CC=CC=C4
InChI
InChI=1S/C28H34N3O7P/c1-19-24(27(32)36-14-13-29-16-21-9-6-5-7-10-21)25(22-11-8-12-23(15-22)31(33)34)26(20(2)30-19)39(35)37-17-28(3,4)18-38-39/h5-12,15,25,29-30H,13-14,16-18H2,1-4H3
InChIKey
CSYVXRBBTJHQGE-UHFFFAOYSA-N
Compound name
2-(benzylamino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-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

555.21344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.22072 229.2
[M+Na]+ 578.20266 240.8
[M+NH4]+ 573.24726 234.8
[M+K]+ 594.17660 234.5
[M-H]- 554.20616 238.2
[M+Na-2H]- 576.18811 236.4
[M]+ 555.21289 233.3
[M]- 555.21399 233.3
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.