CID 29473

H.c. 9012

Structural Information

Molecular Formula
C35H55N4O2P
SMILES
CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)C)CC3=CC=CC=C3
InChI
InChI=1S/C35H55N4O2P/c1-6-38(7-2,30-33-18-12-10-13-19-33)28-16-26-36-42(40,41-35-24-22-32(5)23-25-35)37-27-17-29-39(8-3,9-4)31-34-20-14-11-15-21-34/h10-15,18-25H,6-9,16-17,26-31H2,1-5H3,(H2,36,37,40)/q+2
InChIKey
JBHBTDLOXWWYEA-UHFFFAOYSA-N
Compound name
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.40625 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.41353 251.5
[M+Na]+ 617.39547 247.3
[M-H]- 593.39897 259.0
[M+NH4]+ 612.44007 253.5
[M+K]+ 633.36941 231.7
[M+H-H2O]+ 577.40351 241.3
[M+HCOO]- 639.40445 275.2
[M+CH3COO]- 653.42010 262.7
[M+Na-2H]- 615.38092 258.5
[M]+ 594.40570 253.4
[M]- 594.40680 253.4
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.