CID 131796773

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

Structural Information

Molecular Formula
C70H128O17P2
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)CC)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C70H128O17P2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-40-46-52-67(72)80-58-65(86-69(74)54-48-42-33-31-29-27-25-23-21-19-17-15-13-11-8-2)60-84-88(76,77)82-56-64(71)57-83-89(78,79)85-61-66(87-70(75)55-49-43-36-34-38-44-50-62(4)5)59-81-68(73)53-47-41-37-35-39-45-51-63(6)9-3/h18-25,62-66,71H,7-17,26-61H2,1-6H3,(H,76,77)(H,78,79)/b20-18-,21-19-,24-22-,25-23-/t63?,64-,65-,66-/m1/s1
InChIKey
WGBPKTGMLWQMIH-FSFGVQAQSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]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

1302.8627 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.869976 409.2
[M+Na]+ 1325.851918 404.7
[M-H]- 1301.855424 406.0
[M+NH4]+ 1320.896523 429.8
[M+K]+ 1341.825858 419.2
[M+H-H2O]+ 1285.859960 391.9
[M+HCOO]- 1347.860901 386.1
[M+CH3COO]- 1361.876551 360.2
[M+Na-2H]- 1323.837366 375.8
[M]+ 1302.86215142 429.6
[M]- 1302.86324858 429.6
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.