CID 171117781

Pe-n[fa 20:4(5z,8z,11z,14z)] p-18:1(9z)/20:4(5z,8z,11z,14z)

Structural Information

Molecular Formula
C63H106NO8P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H106NO8P/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-62(65)64-56-58-70-73(67,68)71-60-61(59-69-57-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)72-63(66)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,33-34,36-37,42-43,45-46,53,57,61H,4-15,18,21-24,31-32,35,38-41,44,47-52,54-56,58-60H2,1-3H3,(H,64,65)(H,67,68)/b19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,45-42-,46-43-,57-53-/t61-/m1/s1
InChIKey
FEIXOIIEARKTHU-JWBOAJSYSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1035.7656 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.7729 335.4
[M+Na]+ 1058.7548 339.9
[M-H]- 1034.7583 325.4
[M+NH4]+ 1053.7994 343.5
[M+K]+ 1074.7288 347.0
[M+H-H2O]+ 1018.7629 324.3
[M+HCOO]- 1080.7638 335.0
[M+CH3COO]- 1094.7795 335.9
[M+Na-2H]- 1056.7403 310.2
[M]+ 1035.7651 334.5
[M]- 1035.7661 334.5
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.