CID 30528

H.c. 9009

Structural Information

Molecular Formula
C31H47N4O2P
SMILES
CC1=CC=C(C=C1)OP(=O)(NCCC[N+](C)(C)CC2=CC=CC=C2)NCCC[N+](C)(C)CC3=CC=CC=C3
InChI
InChI=1S/C31H47N4O2P/c1-28-18-20-31(21-19-28)37-38(36,32-22-12-24-34(2,3)26-29-14-8-6-9-15-29)33-23-13-25-35(4,5)27-30-16-10-7-11-17-30/h6-11,14-21H,12-13,22-27H2,1-5H3,(H2,32,33,36)/q+2
InChIKey
HVYJLZGGTFHYGW-UHFFFAOYSA-N
Compound name
benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3437 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.35098 233.9
[M+Na]+ 561.33292 231.5
[M-H]- 537.33642 242.3
[M+NH4]+ 556.37752 238.3
[M+K]+ 577.30686 216.6
[M+H-H2O]+ 521.34096 224.6
[M+HCOO]- 583.34190 259.0
[M+CH3COO]- 597.35755 251.4
[M+Na-2H]- 559.31837 242.9
[M]+ 538.34315 234.6
[M]- 538.34425 234.6
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.