CID 52925028

Pe(o-18:0/16:1(9z))

Structural Information

Molecular Formula
C39H78NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37,40H2,1-2H3,(H,42,43)/b16-14-/t38-/m1/s1
InChIKey
RXOCXJHJEHMYBD-GFPLNVHWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.5516 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.55888 275.0
[M+Na]+ 726.54082 277.3
[M-H]- 702.54432 263.1
[M+NH4]+ 721.58542 276.7
[M+K]+ 742.51476 278.5
[M+H-H2O]+ 686.54886 264.2
[M+HCOO]- 748.54980 276.9
[M+CH3COO]- 762.56545 283.3
[M+Na-2H]- 724.52627 253.2
[M]+ 703.55105 270.6
[M]- 703.55215 270.6
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.