CID 131768142

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

Structural Information

Molecular Formula
C85H138O17P2
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)CCCCCCC/C=C\CCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C85H138O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-50-54-58-62-66-70-83(88)96-76-80(101-84(89)71-67-63-59-55-51-46-32-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-28,31-36,39-42,47-48,50,52,58,60,62,64,79-81,86H,5-8,11-12,15-20,23-24,29-30,37-38,43-46,49,51,53-57,59,61,63,65-78H2,1-4H3,(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-,64-60-/t79-,80-,81-/m1/s1
InChIKey
DUTYJCSYVUOLHT-UKBGMYFLSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (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

1492.9409 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1493.9482 431.7
[M+Na]+ 1515.9301 429.9
[M-H]- 1491.9336 428.5
[M+NH4]+ 1510.9747 452.3
[M+K]+ 1531.9041 444.2
[M+H-H2O]+ 1475.9382 413.5
[M+HCOO]- 1537.9391 416.3
[M+CH3COO]- 1551.9548 380.6
[M+Na-2H]- 1513.9156 397.7
[M]+ 1492.9404 455.5
[M]- 1492.9414 455.5
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.