CID 52924635

Pe(20:4(5z,8z,11z,14z)/13:0)

Structural Information

Molecular Formula
C38H68NO8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C38H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,36H,3-10,12,14-15,18,21-22,25-35,39H2,1-2H3,(H,42,43)/b13-11-,17-16-,20-19-,24-23-/t36-/m1/s1
InChIKey
QCSPJXWSPHMMHF-NCWLYCLKSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.46826 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.47554 266.1
[M+Na]+ 720.45748 271.1
[M-H]- 696.46098 260.2
[M+NH4]+ 715.50208 271.6
[M+K]+ 736.43142 270.4
[M+H-H2O]+ 680.46552 256.4
[M+HCOO]- 742.46646 269.4
[M+CH3COO]- 756.48211 278.0
[M+Na-2H]- 718.44293 247.1
[M]+ 697.46771 261.8
[M]- 697.46881 261.8
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.