CID 215210

35231-85-7

Structural Information

Molecular Formula
C42H62N4O6P2
SMILES
CC1=CC=C(C=C1)OP(=O)(NCC[N+](C)(C)CCCCCC[N+](C)(C)CCNP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C)OC4=CC=C(C=C4)C
InChI
InChI=1S/C42H62N4O6P2/c1-35-13-21-39(22-14-35)49-53(47,50-40-23-15-36(2)16-24-40)43-29-33-45(5,6)31-11-9-10-12-32-46(7,8)34-30-44-54(48,51-41-25-17-37(3)18-26-41)52-42-27-19-38(4)20-28-42/h13-28H,9-12,29-34H2,1-8H3,(H,43,47)(H,44,48)/q+2
InChIKey
XPKWWXAALFCELI-UHFFFAOYSA-N
Compound name
2-[bis(4-methylphenoxy)phosphorylamino]ethyl-[6-[2-[bis(4-methylphenoxy)phosphorylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.4145 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.42178 290.5
[M+Na]+ 803.40372 284.1
[M-H]- 779.40722 258.7
[M+NH4]+ 798.44832 261.6
[M+K]+ 819.37766 272.7
[M+H-H2O]+ 763.41176 275.5
[M+HCOO]- 825.41270 288.6
[M+CH3COO]- 839.42835 293.5
[M+Na-2H]- 801.38917 297.5
[M]+ 780.41395 246.7
[M]- 780.41505 246.7
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.