CID 131792747

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

Structural Information

Molecular Formula
C57H110O17P2
SMILES
CC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C57H110O17P2/c1-47(2)33-25-17-9-13-21-29-37-54(59)67-43-52(73-56(61)39-31-23-15-11-19-27-35-49(5)6)45-71-75(63,64)69-41-51(58)42-70-76(65,66)72-46-53(74-57(62)40-32-24-16-12-20-28-36-50(7)8)44-68-55(60)38-30-22-14-10-18-26-34-48(3)4/h47-53,58H,9-46H2,1-8H3,(H,63,64)(H,65,66)/t52-,53-/m1/s1
InChIKey
UNKVLCVFUMERCT-TVALRIBFSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1128.7218 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.7291 380.4
[M+Na]+ 1151.7110 376.3
[M-H]- 1127.7145 381.2
[M+NH4]+ 1146.7556 402.4
[M+K]+ 1167.6850 388.7
[M+H-H2O]+ 1111.7191 364.5
[M+HCOO]- 1173.7200 353.8
[M+CH3COO]- 1187.7357 338.1
[M+Na-2H]- 1149.6965 350.2
[M]+ 1128.7213 397.6
[M]- 1128.7223 397.6
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.