CID 52924337

Pe(18:1(9z)/13:0)

Structural Information

Molecular Formula
C36H70NO8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1
InChIKey
BLUJRMMBPROKPG-ALNMSFLZSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.4839 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.49118 265.6
[M+Na]+ 698.47312 269.1
[M-H]- 674.47662 257.9
[M+NH4]+ 693.51772 270.1
[M+K]+ 714.44706 269.0
[M+H-H2O]+ 658.48116 255.9
[M+HCOO]- 720.48210 267.1
[M+CH3COO]- 734.49775 276.3
[M+Na-2H]- 696.45857 245.8
[M]+ 675.48335 261.7
[M]- 675.48445 261.7
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.