CID 131782374

Cl(i-13:0/i-12:0/i-14:0/i-12:0)

Structural Information

Molecular Formula
C60H116O17P2
SMILES
CC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C60H116O17P2/c1-50(2)36-28-20-12-9-10-14-24-32-40-57(62)70-46-55(76-59(64)42-34-26-18-16-22-30-38-52(5)6)48-74-78(66,67)72-44-54(61)45-73-79(68,69)75-49-56(77-60(65)43-35-27-19-17-23-31-39-53(7)8)47-71-58(63)41-33-25-15-11-13-21-29-37-51(3)4/h50-56,61H,9-49H2,1-8H3,(H,66,67)(H,68,69)/t54?,55-,56-/m1/s1
InChIKey
GRIPAKPIDVMOIT-GJUCFTAYSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1170.7688 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.7761 388.8
[M+Na]+ 1193.7580 384.3
[M-H]- 1169.7615 388.5
[M+NH4]+ 1188.8026 410.9
[M+K]+ 1209.7320 397.8
[M+H-H2O]+ 1153.7661 372.8
[M+HCOO]- 1215.7670 361.2
[M+CH3COO]- 1229.7827 344.1
[M+Na-2H]- 1191.7435 357.7
[M]+ 1170.7683 407.2
[M]- 1170.7693 407.2
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.