CID 131787456

Cl(i-12:0/18:2(9z,11z)/18:2(9z,11z)/18:2(9z,11z))

Structural Information

Molecular Formula
C75H134O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C75H134O17P2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-48-53-58-72(77)85-64-70(91-74(79)60-55-50-43-40-37-34-31-28-25-22-19-16-13-10-7-2)66-89-93(81,82)87-62-69(76)63-88-94(83,84)90-67-71(65-86-73(78)59-54-49-46-45-47-52-57-68(4)5)92-75(80)61-56-51-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h21-32,68-71,76H,6-20,33-67H2,1-5H3,(H,81,82)(H,83,84)/b24-21-,25-22-,26-23-,30-27-,31-28-,32-29-/t69-,70-,71-/m1/s1
InChIKey
HOGUEQWBRSWNKS-YZTBCYLOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methylundecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1368.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1369.9170 418.7
[M+Na]+ 1391.8989 414.2
[M-H]- 1367.9024 414.0
[M+NH4]+ 1386.9435 438.5
[M+K]+ 1407.8729 429.1
[M+H-H2O]+ 1351.9070 400.8
[M+HCOO]- 1413.9079 397.9
[M+CH3COO]- 1427.9236 368.0
[M+Na-2H]- 1389.8844 384.2
[M]+ 1368.9092 440.2
[M]- 1368.9102 440.2
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.