CID 52924993

Pe(o-18:0/22:1(11z))

Structural Information

Molecular Formula
C45H90NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C45H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,44H,3-20,23-43,46H2,1-2H3,(H,48,49)/b22-21-/t44-/m1/s1
InChIKey
NHGIPCUVRFGUOT-DMKFJGBSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.6455 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.65278 294.2
[M+Na]+ 810.63472 295.4
[M-H]- 786.63822 280.0
[M+NH4]+ 805.67932 295.8
[M+K]+ 826.60866 299.2
[M+H-H2O]+ 770.64276 282.8
[M+HCOO]- 832.64370 293.8
[M+CH3COO]- 846.65935 299.2
[M+Na-2H]- 808.62017 270.1
[M]+ 787.64495 290.3
[M]- 787.64605 290.3
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.