CID 30474

(phosphinicobis(iminotrimethylene))bis(benzyldimethylammonium bromide) p-nitrophenyl ester

Structural Information

Molecular Formula
C30H44N5O4P
SMILES
C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C30H44N5O4P/c1-34(2,25-27-13-7-5-8-14-27)23-11-21-31-40(38,39-30-19-17-29(18-20-30)33(36)37)32-22-12-24-35(3,4)26-28-15-9-6-10-16-28/h5-10,13-20H,11-12,21-26H2,1-4H3,(H2,31,32,38)/q+2
InChIKey
IBQOVSISBBRRCM-UHFFFAOYSA-N
Compound name
benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.3131 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.32038 231.9
[M+Na]+ 592.30232 227.5
[M-H]- 568.30582 240.1
[M+NH4]+ 587.34692 264.2
[M+K]+ 608.27626 210.1
[M+H-H2O]+ 552.31036 226.7
[M+HCOO]- 614.31130 289.6
[M+CH3COO]- 628.32695 248.5
[M+Na-2H]- 590.28777 245.4
[M]+ 569.31255 230.3
[M]- 569.31365 230.3
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.