CID 131788602

Cl(a-13:0/a-17:0/i-16:0/a-15:0)[rac]

Structural Information

Molecular Formula
C70H136O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C70H136O17P2/c1-9-61(6)47-39-31-23-17-13-15-19-26-36-44-52-69(74)86-66(57-81-68(73)51-43-35-29-28-33-41-49-63(8)11-3)59-85-89(78,79)83-55-64(71)54-82-88(76,77)84-58-65(87-70(75)53-45-37-27-21-20-24-32-40-48-62(7)10-2)56-80-67(72)50-42-34-25-18-14-12-16-22-30-38-46-60(4)5/h60-66,71H,9-59H2,1-8H3,(H,76,77)(H,78,79)/t61?,62?,63?,64-,65-,66-/m1/s1
InChIKey
YIELHSLJERKZKG-KPNNPPRESA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylpentadecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1310.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1311.9326 391.7
[M+Na]+ 1333.9145 387.2
[M+NH4]+ 1328.9591 406.2
[M+K]+ 1349.8885 396.8
[M-H]- 1309.9180 385.6
[M+Na-2H]- 1331.9000 384.3
[M]+ 1310.9248 392.7
[M]- 1310.9258 392.7
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.