CID 131767353

Cl(18:0/18:0/18:2(9z,12z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H152O17P2/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/h9,13,21,23,25,27,33,35,37,39-40,42,48,52,79-81,86H,5-8,10-12,14-20,22,24,26,28-32,34,36,38,41,43-47,49-51,53-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,27-23-,37-33-,40-39-,42-35-,52-48-/t79-,80+,81+/m0/s1
InChIKey
QGIKFIFNGCALDD-SPNWMRBYSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1507.0505 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1508.0578 440.2
[M+Na]+ 1530.0397 434.5
[M-H]- 1506.0432 431.5
[M+NH4]+ 1525.0843 458.9
[M+K]+ 1546.0137 452.1
[M+H-H2O]+ 1490.0478 421.7
[M+HCOO]- 1552.0487 419.5
[M+CH3COO]- 1566.0644 384.6
[M+Na-2H]- 1528.0252 403.3
[M]+ 1507.0500 465.6
[M]- 1507.0510 465.6
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.