CID 52924951

Pe(12:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C39H66NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,37H,3-4,6,8-10,12,14,17,20,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t37-/m1/s1
InChIKey
VLGPATQSVYRXRL-QCZQZEMVSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.4526 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.45988 265.8
[M+Na]+ 730.44182 271.8
[M-H]- 706.44532 261.1
[M+NH4]+ 725.48642 271.9
[M+K]+ 746.41576 270.6
[M+H-H2O]+ 690.44986 256.1
[M+HCOO]- 752.45080 270.4
[M+CH3COO]- 766.46645 278.2
[M+Na-2H]- 728.42727 247.4
[M]+ 707.45205 261.1
[M]- 707.45315 261.1
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.