CID 447345

Cdn

Structural Information

Molecular Formula
C58H112O17P2
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)O
InChI
InChI=1S/C58H112O17P2/c1-5-9-13-16-19-22-25-27-30-33-36-40-44-57(62)74-53(48-68-55(60)42-38-12-8-4)50-72-76(64,65)70-46-52(59)47-71-77(66,67)73-51-54(49-69-56(61)43-39-35-32-29-24-21-18-15-11-7-3)75-58(63)45-41-37-34-31-28-26-23-20-17-14-10-6-2/h52-54,59H,5-51H2,1-4H3,(H,64,65)(H,66,67)/t52-,53+,54+/m0/s1
InChIKey
ZAEMBCFMUJAPAG-OXYMOTDNSA-N
Compound name
[(2R)-1-hexanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1142.7374 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.7447 383.9
[M+Na]+ 1165.7266 377.6
[M-H]- 1141.7301 378.9
[M+NH4]+ 1160.7712 400.2
[M+K]+ 1181.7006 388.5
[M+H-H2O]+ 1125.7347 365.7
[M+HCOO]- 1187.7356 366.4
[M+CH3COO]- 1201.7513 339.3
[M+Na-2H]- 1163.7121 350.6
[M]+ 1142.7369 398.6
[M]- 1142.7379 398.6
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.