CID 131767856

Cl(16:1(9z)/16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-46-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-28,31-36,39-42,47-48,50,52,58,62,79-81,86H,5-8,11-12,15-20,23-24,29-30,37-38,43-46,49,51,53-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,41-39-,42-40-,50-47-,52-48-,62-58-/t79-,80+,81+/m0/s1
InChIKey
VPXDJDUXUQZAHD-JRYPSAMNSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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

1494.9565 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1495.9638 432.7
[M+Na]+ 1517.9457 430.3
[M-H]- 1493.9492 428.7
[M+NH4]+ 1512.9903 453.0
[M+K]+ 1533.9197 445.1
[M+H-H2O]+ 1477.9538 414.4
[M+HCOO]- 1539.9547 416.6
[M+CH3COO]- 1553.9704 381.2
[M+Na-2H]- 1515.9312 398.3
[M]+ 1494.9560 456.7
[M]- 1494.9570 456.7
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.