CID 3079097

124416-41-7

Structural Information

Molecular Formula
C38H45N4O7P
SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C38H45N4O7P/c1-27-33(34(31-16-11-17-32(24-31)42(44)45)36(28(2)39-27)50(46)48-25-38(3,4)26-49-50)37(43)47-23-22-40-18-20-41(21-19-40)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-17,24,34-35,39H,18-23,25-26H2,1-4H3
InChIKey
MNJWWHVAPBJWFJ-UHFFFAOYSA-N
Compound name
2-(4-benzhydrylpiperazin-1-yl)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

1
Patents

700.3026 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.30988 260.3
[M+Na]+ 723.29182 273.0
[M+NH4]+ 718.33642 264.8
[M+K]+ 739.26576 266.1
[M-H]- 699.29532 271.8
[M+Na-2H]- 721.27727 268.9
[M]+ 700.30205 265.3
[M]- 700.30315 265.3
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

patents stripe