CID 131788458

Cl(i-12:0/a-21:0/a-13:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C73H138O17P2
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)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C73H138O17P2/c1-8-11-12-13-14-15-16-17-18-22-25-28-31-42-49-56-73(78)90-69(61-84-71(76)55-48-41-36-34-39-46-53-66(7)10-3)63-88-92(81,82)86-59-67(74)58-85-91(79,80)87-62-68(60-83-70(75)54-47-40-35-33-37-44-51-64(4)5)89-72(77)57-50-43-32-29-26-23-20-19-21-24-27-30-38-45-52-65(6)9-2/h15-18,64-69,74H,8-14,19-63H2,1-7H3,(H,79,80)(H,81,82)/b16-15-,18-17-/t65?,66?,67-,68+,69+/m0/s1
InChIKey
OCZVUCLYCDDPMU-CXNFMSSISA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1348.9409 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1349.9482 419.8
[M+Na]+ 1371.9301 414.3
[M-H]- 1347.9336 415.3
[M+NH4]+ 1366.9747 441.3
[M+K]+ 1387.9041 431.2
[M+H-H2O]+ 1331.9382 402.9
[M+HCOO]- 1393.9391 391.8
[M+CH3COO]- 1407.9548 367.0
[M+Na-2H]- 1369.9156 385.4
[M]+ 1348.9404 442.8
[M]- 1348.9414 442.8
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.