CID 52924106

Pe(13:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C38H66NO8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,36H,3-4,6,8-10,12,14-15,18,21-22,24,26-35,39H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-,20-19-,25-23-/t36-/m1/s1
InChIKey
CJFFJYJMPNXOJW-CBJJKDKWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.4526 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.45988 264.3
[M+Na]+ 718.44182 269.9
[M-H]- 694.44532 259.2
[M+NH4]+ 713.48642 270.1
[M+K]+ 734.41576 268.7
[M+H-H2O]+ 678.44986 254.6
[M+HCOO]- 740.45080 268.4
[M+CH3COO]- 754.46645 276.7
[M+Na-2H]- 716.42727 245.8
[M]+ 695.45205 259.8
[M]- 695.45315 259.8
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.