CID 52929647

Pa(o-18:0/22:0)

Structural Information

Molecular Formula
C43H87O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C43H87O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,45,46,47)/t42-/m1/s1
InChIKey
CURFQVPSGGTELP-HUESYALOSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.61896 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.62624 286.9
[M+Na]+ 769.60818 286.0
[M-H]- 745.61168 270.5
[M+NH4]+ 764.65278 287.9
[M+K]+ 785.58212 290.8
[M+H-H2O]+ 729.61622 275.9
[M+HCOO]- 791.61716 287.4
[M+CH3COO]- 805.63281 288.3
[M+Na-2H]- 767.59363 262.8
[M]+ 746.61841 285.0
[M]- 746.61951 285.0
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.