CID 131791863

Cl(a-13:0/i-14:0/i-13:0/a-13:0)[rac]

Structural Information

Molecular Formula
C62H120O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C62H120O17P2/c1-9-54(7)40-32-24-18-20-27-35-43-60(65)73-49-57(78-61(66)44-36-28-16-12-11-14-22-30-38-52(3)4)50-76-80(68,69)74-46-56(63)47-75-81(70,71)77-51-58(79-62(67)45-37-29-21-19-25-33-41-55(8)10-2)48-72-59(64)42-34-26-17-13-15-23-31-39-53(5)6/h52-58,63H,9-51H2,1-8H3,(H,68,69)(H,70,71)/t54?,55?,56-,57+,58+/m0/s1
InChIKey
BHJWOIJCSDLFCT-IZPDRRBISA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1198.8 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.8073 394.3
[M+Na]+ 1221.7892 389.5
[M-H]- 1197.7927 393.3
[M+NH4]+ 1216.8338 416.5
[M+K]+ 1237.7632 403.8
[M+H-H2O]+ 1181.7973 378.2
[M+HCOO]- 1243.7982 366.0
[M+CH3COO]- 1257.8139 348.0
[M+Na-2H]- 1219.7747 362.7
[M]+ 1198.7995 413.5
[M]- 1198.8005 413.5
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.