CID 118701960

Cl(1'-[16:0/20:0],3'-[18:1(9z)/20:0])

Structural Information

Molecular Formula
C83H160O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C83H160O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-49-53-57-61-65-69-82(87)99-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h35,40,77-79,84H,5-34,36-39,41-76H2,1-4H3,(H,89,90)(H,91,92)/b40-35-/t77-,78-,79-/m1/s1
InChIKey
CUWMCGZODMUPEW-NFIHIGHOSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1491.113 Da
Monoisotopic Mass

30.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1492.1203 445.9
[M+Na]+ 1514.1022 437.0
[M-H]- 1490.1057 433.1
[M+NH4]+ 1509.1468 463.1
[M+K]+ 1530.0762 456.7
[M+H-H2O]+ 1474.1103 427.1
[M+HCOO]- 1536.1112 421.2
[M+CH3COO]- 1550.1269 384.4
[M+Na-2H]- 1512.0877 406.7
[M]+ 1491.1125 471.5
[M]- 1491.1135 471.5
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.