CID 52924398

Pe(37:4)

Structural Information

Molecular Formula
C42H76NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40H,3-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/b14-12-,20-18-,21-19-,26-24-/t40-/m1/s1
InChIKey
QTCKLYZUOCPZHW-VRRHDPIQSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.5309 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.53818 279.0
[M+Na]+ 776.52012 283.2
[M-H]- 752.52362 271.5
[M+NH4]+ 771.56472 284.3
[M+K]+ 792.49406 284.2
[M+H-H2O]+ 736.52816 268.8
[M+HCOO]- 798.52910 280.7
[M+CH3COO]- 812.54475 288.8
[M+Na-2H]- 774.50557 258.4
[M]+ 753.53035 275.0
[M]- 753.53145 275.0
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.