CID 9547011

Pe-nme2(12:0/12:0)

Structural Information

Molecular Formula
C31H62NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C31H62NO8P/c1-5-7-9-11-13-15-17-19-21-23-30(33)37-27-29(28-39-41(35,36)38-26-25-32(3)4)40-31(34)24-22-20-18-16-14-12-10-8-6-2/h29H,5-28H2,1-4H3,(H,35,36)/t29-/m1/s1
InChIKey
ROICEQCKKOCYBX-GDLZYMKVSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.4213 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.42858 257.2
[M+Na]+ 630.41052 262.6
[M-H]- 606.41402 253.1
[M+NH4]+ 625.45512 266.4
[M+K]+ 646.38446 261.7
[M+H-H2O]+ 590.41856 250.3
[M+HCOO]- 652.41950 259.7
[M+CH3COO]- 666.43515 267.2
[M+Na-2H]- 628.39597 240.3
[M]+ 607.42075 255.8
[M]- 607.42185 255.8
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.