CID 9543874

Dg(20:2/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C44H82O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,42,45H,3-11,13,15-17,19,21-41H2,1-2H3/b14-12-,20-18-/t42-/m0/s1
InChIKey
IRLLQPBAZKDLGN-UVRDDKJJSA-N
Compound name
[(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.6162 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.62348 278.7
[M+Na]+ 713.60542 283.1
[M-H]- 689.60892 263.1
[M+NH4]+ 708.65002 281.1
[M+K]+ 729.57936 287.0
[M+H-H2O]+ 673.61346 278.1
[M+HCOO]- 735.61440 279.2
[M+CH3COO]- 749.63005 280.4
[M+Na-2H]- 711.59087 260.0
[M]+ 690.61565 277.8
[M]- 690.61675 277.8
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.