CID 52925013

Pe(o-20:0/19:1(9z))

Structural Information

Molecular Formula
C44H88NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C44H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,43H,3-19,21-22,24-42,45H2,1-2H3,(H,47,48)/b23-20-/t43-/m1/s1
InChIKey
QPIBQCRNYXSWDZ-XGUCXUHUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.6298 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.63708 291.1
[M+Na]+ 796.61902 292.4
[M-H]- 772.62252 277.3
[M+NH4]+ 791.66362 292.7
[M+K]+ 812.59296 295.8
[M+H-H2O]+ 756.62706 279.7
[M+HCOO]- 818.62800 291.0
[M+CH3COO]- 832.64365 296.6
[M+Na-2H]- 794.60447 267.3
[M]+ 773.62925 287.0
[M]- 773.63035 287.0
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.