CID 131791024

Cl(a-13:0/i-13:0/i-16:0/i-24:0)[rac]

Structural Information

Molecular Formula
C75H146O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C75H146O17P2/c1-9-68(8)54-46-38-33-34-40-48-56-73(78)86-62-71(92-75(80)58-50-42-32-26-29-37-45-53-67(6)7)64-90-94(83,84)88-60-69(76)59-87-93(81,82)89-63-70(61-85-72(77)55-47-39-30-24-21-20-23-28-36-44-52-66(4)5)91-74(79)57-49-41-31-25-19-17-15-13-11-10-12-14-16-18-22-27-35-43-51-65(2)3/h65-71,76H,9-64H2,1-8H3,(H,81,82)(H,83,84)/t68?,69-,70-,71-/m1/s1
InChIKey
GRVMPUBAEXADIN-VJMMPQDESA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1381.0035 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1382.0108 427.9
[M+Na]+ 1403.9927 421.5
[M-H]- 1379.9962 422.5
[M+NH4]+ 1399.0373 450.4
[M+K]+ 1419.9667 440.5
[M+H-H2O]+ 1364.0008 411.4
[M+HCOO]- 1426.0017 395.4
[M+CH3COO]- 1440.0174 371.5
[M+Na-2H]- 1401.9782 392.9
[M]+ 1381.0030 453.0
[M]- 1381.0040 453.0
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.