CID 131798341

Cl(i-14:0/a-15:0/18:2(9z,11z)/i-13:0)[rac]

Structural Information

Molecular Formula
C69H130O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C69H130O17P2/c1-8-10-11-12-13-14-15-16-17-18-19-20-29-36-43-50-66(71)79-57-65(86-69(74)53-46-39-32-25-27-34-41-48-61(5)6)59-84-88(77,78)82-55-63(70)54-81-87(75,76)83-58-64(56-80-67(72)51-44-37-30-23-21-26-33-40-47-60(3)4)85-68(73)52-45-38-31-24-22-28-35-42-49-62(7)9-2/h14-17,60-65,70H,8-13,18-59H2,1-7H3,(H,75,76)(H,77,78)/b15-14-,17-16-/t62?,63?,64-,65-/m1/s1
InChIKey
IOCKPUABTXNUJP-XDJVEXRNSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1292.8783 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.8856 409.7
[M+Na]+ 1315.8675 404.7
[M-H]- 1291.8710 406.6
[M+NH4]+ 1310.9121 431.2
[M+K]+ 1331.8415 420.1
[M+H-H2O]+ 1275.8756 392.9
[M+HCOO]- 1337.8765 383.0
[M+CH3COO]- 1351.8922 359.7
[M+Na-2H]- 1313.8530 376.3
[M]+ 1292.8778 430.8
[M]- 1292.8788 430.8
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.