CID 164516926

17:0-16:1 pe-d5

Structural Information

Molecular Formula
C38H74NO8P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,36H,3-13,15,17-35,39H2,1-2H3,(H,42,43)/b16-14-/t36-/m1/s1/i34D2,35D2,36D
InChIKey
HPHKBIBKNIIZJX-QTIFFFLQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1,1,2,3,3-pentadeuterio-2-[(Z)-hexadec-9-enoyl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

708.5466 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.55388 261.4
[M+Na]+ 731.53582 262.6
[M-H]- 707.53932 255.6
[M+NH4]+ 726.58042 266.5
[M+K]+ 747.50976 266.4
[M+H-H2O]+ 691.54386 246.1
[M+HCOO]- 753.54480 267.6
[M+CH3COO]- 767.56045 282.6
[M+Na-2H]- 729.52127 241.3
[M]+ 708.54605 262.9
[M]- 708.54715 262.9
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.