CID 56936421

1-9z-nonadecenoyl-2-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C44H84O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20,24,42,45H,3-19,21-23,25-41H2,1-2H3/b24-20-/t42-/m0/s1
InChIKey
DCMJVBMKGJEYOJ-CPLRCPHESA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.6319 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.63918 281.0
[M+Na]+ 715.62112 284.8
[M-H]- 691.62462 264.6
[M+NH4]+ 710.66572 283.1
[M+K]+ 731.59506 289.2
[M+H-H2O]+ 675.62916 280.3
[M+HCOO]- 737.63010 280.6
[M+CH3COO]- 751.64575 281.6
[M+Na-2H]- 713.60657 261.8
[M]+ 692.63135 280.3
[M]- 692.63245 280.3
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.