CID 118702760

Cl(1'-[20:0/18:1(9z)],3'-[20:0/20:0])

Structural Information

Molecular Formula
C87H168O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C87H168O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h36,43,81-83,88H,5-35,37-42,44-80H2,1-4H3,(H,93,94)(H,95,96)/b43-36-/t81-,82-,83-/m1/s1
InChIKey
KURFLCYKYVYICI-ZSKFMMGWSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1547.1757 Da
Monoisotopic Mass

32.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1548.1830 454.8
[M+Na]+ 1570.1649 445.4
[M-H]- 1546.1684 440.7
[M+NH4]+ 1565.2095 472.1
[M+K]+ 1586.1389 466.5
[M+H-H2O]+ 1530.1730 436.0
[M+HCOO]- 1592.1739 429.0
[M+CH3COO]- 1606.1896 390.5
[M+Na-2H]- 1568.1504 414.8
[M]+ 1547.1752 482.4
[M]- 1547.1762 482.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.