CID 5283589

474923-21-2

Structural Information

Molecular Formula
C35H72N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/p+1/b28-26+/t33-,34+/m0/s1
InChIKey
HZCLJRFPXMKWHR-FEBLJDHQSA-O
Compound name
2-[[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

33
Patents

647.5128 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.52008 265.7
[M+Na]+ 670.50202 269.1
[M-H]- 646.50552 261.6
[M+NH4]+ 665.54662 268.9
[M+K]+ 686.47596 268.5
[M+H-H2O]+ 630.51006 248.8
[M+HCOO]- 692.51100 269.3
[M+CH3COO]- 706.52665 269.5
[M+Na-2H]- 668.48747 246.2
[M]+ 647.51225 259.2
[M]- 647.51335 259.2
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.