CID 131794743

Cl(i-12:0/i-16:0/i-14:0/i-16:0)

Structural Information

Molecular Formula
C67H130O17P2
SMILES
CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C67H130O17P2/c1-57(2)43-35-27-19-13-9-11-15-23-33-41-49-66(71)83-62(53-77-64(69)47-39-31-22-18-17-21-29-37-45-59(5)6)55-81-85(73,74)79-51-61(68)52-80-86(75,76)82-56-63(54-78-65(70)48-40-32-26-25-30-38-46-60(7)8)84-67(72)50-42-34-24-16-12-10-14-20-28-36-44-58(3)4/h57-63,68H,9-56H2,1-8H3,(H,73,74)(H,75,76)/t61-,62-,63-/m1/s1
InChIKey
LNPRRFHDTRDGFP-PCIYNCTBSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1268.8783 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.8856 407.7
[M+Na]+ 1291.8675 402.3
[M-H]- 1267.8710 405.0
[M+NH4]+ 1286.9121 429.9
[M+K]+ 1307.8415 418.3
[M+H-H2O]+ 1251.8756 391.4
[M+HCOO]- 1313.8765 377.7
[M+CH3COO]- 1327.8922 357.4
[M+Na-2H]- 1289.8530 374.7
[M]+ 1268.8778 429.1
[M]- 1268.8788 429.1
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.