CID 123754

81005-34-7

Structural Information

Molecular Formula
C36H63N5O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]
InChI
InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1
InChIKey
RIWWBDCNFJKLCV-UHFFFAOYSA-O
Compound name
2-[[3-hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

72
Patents

772.42615 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.43343 275.4
[M+Na]+ 795.41537 286.1
[M-H]- 771.41887 282.3
[M+NH4]+ 790.45997 289.2
[M+K]+ 811.38931 279.1
[M+H-H2O]+ 755.42341 258.7
[M+HCOO]- 817.42435 290.6
[M+CH3COO]- 831.44000 279.6
[M+Na-2H]- 793.40082 258.5
[M]+ 772.42560 270.1
[M]- 772.42670 270.1
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.