CID 131768277

Cl(18:1(11z)/18:1(11z)/18:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H148O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C85H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-72-85(90)102-81(76-96-83(88)70-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,25-28,30-33,37,39-40,48,52,60,64,79-81,86H,5-8,10-12,14-20,22-24,29,34-36,38,41-47,49-51,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,30-26-,31-27-,32-28-,37-33-,40-39-,52-48-,64-60-/t79-,80+,81+/m0/s1
InChIKey
CFTXXAGUDSKRKG-UCWKYWBCSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1503.0192 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1504.0265 437.4
[M+Na]+ 1526.0084 432.8
[M-H]- 1502.0119 430.3
[M+NH4]+ 1521.0530 456.6
[M+K]+ 1541.9824 449.5
[M+H-H2O]+ 1486.0165 418.9
[M+HCOO]- 1548.0174 418.3
[M+CH3COO]- 1562.0331 383.5
[M+Na-2H]- 1523.9939 401.3
[M]+ 1503.0187 462.3
[M]- 1503.0197 462.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.