CID 131789621

Cl(a-13:0/18:2(9z,11z)/i-13:0/i-22:0)[rac]

Structural Information

Molecular Formula
C75H142O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C75H142O17P2/c1-8-10-11-12-13-14-15-16-19-23-26-29-34-44-51-59-75(80)92-71(63-86-73(78)57-50-43-38-37-41-48-55-68(7)9-2)65-90-94(83,84)88-61-69(76)60-87-93(81,82)89-64-70(62-85-72(77)56-49-42-36-31-33-40-47-54-67(5)6)91-74(79)58-52-45-35-30-27-24-21-18-17-20-22-25-28-32-39-46-53-66(3)4/h14-16,19,66-71,76H,8-13,17-18,20-65H2,1-7H3,(H,81,82)(H,83,84)/b15-14-,19-16-/t68?,69-,70-,71-/m1/s1
InChIKey
BUXBNUGRAMRGFV-NUBFGSLLSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1376.9722 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1377.9795 424.7
[M+Na]+ 1399.9614 418.9
[M-H]- 1375.9649 419.5
[M+NH4]+ 1395.0060 446.3
[M+K]+ 1415.9354 436.5
[M+H-H2O]+ 1359.9695 407.8
[M+HCOO]- 1421.9704 396.1
[M+CH3COO]- 1435.9861 370.4
[M+Na-2H]- 1397.9469 389.8
[M]+ 1376.9717 448.6
[M]- 1376.9727 448.6
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.