CID 56940170

1-(6z,9z,12z-octadecatrienoyl)-2-nonadecanoyl-3-9z-nonadecenoyl-sn-glycerol

Structural Information

Molecular Formula
C59H106O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27-28,30-31,36,39,56H,4-17,19-20,22-26,29,32-35,37-38,40-55H2,1-3H3/b21-18-,30-27-,31-28-,39-36-/t56-/m1/s1
InChIKey
VUPLQHNVVNBSCE-JNSNTDTRSA-N
Compound name
[(2S)-1-[(Z)-nonadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.79895 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.80623 322.5
[M+Na]+ 933.78817 327.3
[M-H]- 909.79167 306.5
[M+NH4]+ 928.83277 330.5
[M+K]+ 949.76211 336.3
[M+H-H2O]+ 893.79621 322.7
[M+HCOO]- 955.79715 319.4
[M+CH3COO]- 969.81280 319.8
[M+Na-2H]- 931.77362 300.8
[M]+ 910.79840 324.1
[M]- 910.79950 324.1
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.