CID 131797475

Cl(i-14:0/i-13:0/18:2(9z,11z)/i-17:0)

Structural Information

Molecular Formula
C71H134O17P2
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)CCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C71H134O17P2/c1-8-9-10-11-12-13-14-15-16-17-20-23-31-38-45-52-68(73)81-58-66(87-70(75)54-47-40-33-24-21-18-19-22-28-35-42-49-62(2)3)60-85-89(77,78)83-56-65(72)57-84-90(79,80)86-61-67(88-71(76)55-48-41-34-27-30-37-44-51-64(6)7)59-82-69(74)53-46-39-32-26-25-29-36-43-50-63(4)5/h13-16,62-67,72H,8-12,17-61H2,1-7H3,(H,77,78)(H,79,80)/b14-13-,16-15-/t65?,66-,67-/m1/s1
InChIKey
KNCZIJVTPQZSLZ-MJHDILHJSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1320.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.9170 414.8
[M+Na]+ 1343.8989 409.5
[M-H]- 1319.9024 411.0
[M+NH4]+ 1338.9435 436.3
[M+K]+ 1359.8729 425.7
[M+H-H2O]+ 1303.9070 397.9
[M+HCOO]- 1365.9079 387.4
[M+CH3COO]- 1379.9236 363.4
[M+Na-2H]- 1341.8844 380.9
[M]+ 1320.9092 436.8
[M]- 1320.9102 436.8
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.