CID 131821871

Pa(14:1(9z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C37H63O8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,35H,3-4,6,8-9,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b7-5-,12-10-,13-11-,17-16-,20-19-/t35-/m1/s1
InChIKey
KCXVFBOEXHONIE-DFYHETLUSA-N
Compound name
[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.4261 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.43338 258.1
[M+Na]+ 689.41532 262.0
[M-H]- 665.41882 251.3
[M+NH4]+ 684.45992 263.7
[M+K]+ 705.38926 261.9
[M+H-H2O]+ 649.42336 248.9
[M+HCOO]- 711.42430 263.7
[M+CH3COO]- 725.43995 266.9
[M+Na-2H]- 687.40077 239.8
[M]+ 666.42555 255.6
[M]- 666.42665 255.6
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.