CID 131768530

Cl(18:1(11z)/22:5(4z,7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C93H150O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C93H150O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(83-103-90(95)77-73-69-65-61-57-53-49-36-32-28-24-20-16-12-8-4)109-92(97)79-75-71-67-63-59-55-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21-23,25-28,32-35,37-39,43-48,54-56,58-60,67,71,87-89,94H,5-8,10,12,14,16-20,24,29-31,36,40-42,49-53,57,61-66,68-70,72-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,15-11-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,58-54-,59-55-,60-56-,71-67-/t87-,88+,89+/m0/s1
InChIKey
VJBIMDSWUXWRGY-XVIYNLJKSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1601.0348 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1602.0421 446.0
[M+Na]+ 1624.0240 444.3
[M-H]- 1600.0275 441.7
[M+NH4]+ 1619.0686 467.2
[M+K]+ 1639.9980 460.5
[M+H-H2O]+ 1584.0321 427.9
[M+HCOO]- 1646.0330 429.8
[M+CH3COO]- 1660.0487 392.6
[M+Na-2H]- 1622.0095 411.3
[M]+ 1601.0343 473.4
[M]- 1601.0353 473.4
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.