CID 146171610

Chebi:181370

Structural Information

Molecular Formula
C39H75O10P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C39H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,36-37,40-41H,3-13,15,17-35H2,1-2H3,(H,44,45)/b16-14-/t36?,37-/m1/s1/i34D2,35D2,37D
InChIKey
MHNGEXBQDYOSOH-CTKPZJSYSA-N
Compound name
[(2R)-1,1,2,3,3-pentadeuterio-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

739.5412 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.54848 267.9
[M+Na]+ 762.53042 265.4
[M-H]- 738.53392 261.8
[M+NH4]+ 757.57502 273.4
[M+K]+ 778.50436 271.4
[M+H-H2O]+ 722.53846 252.3
[M+HCOO]- 784.53940 270.3
[M+CH3COO]- 798.55505 280.0
[M+Na-2H]- 760.51587 246.2
[M]+ 739.54065 272.0
[M]- 739.54175 272.0
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.