CID 137323902

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(17e-octadecen-9,11-diynoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H70O8
SMILES
CC/C=C\C=C/CCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OC[C@H](OC(=O)CCCCCCCC#CC#CCCCCC=C)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C56H70O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-39-46-54(58)63-56(64-55(59)47-40-33-31-37-44-52-50(62-52)42-35-28-25-15-12-9-6-3)48-60-53(57)45-38-32-30-36-43-51-49(61-51)41-34-27-24-14-11-8-5-2/h4,8-9,11-12,14-15,24-25,49-52,56H,1,5-7,10,13,16,21-23,26-29,34-35,38-42,45-48H2,2-3H3/b11-8-,12-9-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
JYHRBIJZMPOZNX-XOXPLLLWSA-N
Compound name
[(1R)-1,2-bis[7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] octadec-17-en-9,11-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.5071 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.51438 361.0
[M+Na]+ 893.49632 361.2
[M-H]- 869.49982 360.9
[M+NH4]+ 888.54092 361.2
[M+K]+ 909.47026 361.3
[M+H-H2O]+ 853.50436 361.1
[M+HCOO]- 915.50530 361.3
[M+CH3COO]- 929.52095 255.0
[M+Na-2H]- 891.48177 360.8
[M]+ 870.50655 361.3
[M]- 870.50765 361.3
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.