CID 21157550

Ns00072806

Structural Information

Molecular Formula
C39H73O9P
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCO)OC(=O)CCCCCCC/C=C/CCCCCC
InChI
InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14+,18-17+/t37-/m0/s1
InChIKey
PGYPLYNHOCZJEB-VBLZMFMVSA-N
Compound name
[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy(2-hydroxyethoxy)phosphoryl]oxypropyl] (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4992 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.50648 274.7
[M+Na]+ 739.48842 275.8
[M-H]- 715.49192 265.1
[M+NH4]+ 734.53302 279.9
[M+K]+ 755.46236 277.8
[M+H-H2O]+ 699.49646 265.2
[M+HCOO]- 761.49740 276.8
[M+CH3COO]- 775.51305 277.8
[M+Na-2H]- 737.47387 253.5
[M]+ 716.49865 273.4
[M]- 716.49975 273.4
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.