CID 137323906

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

Structural Information

Molecular Formula
C56H70O9
SMILES
CC/C=C\C=C/CCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OC[C@H](OC(=O)CCCCCCC(C#CC#CCCCCC=C)O)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C56H70O9/c1-4-7-10-13-16-19-20-29-38-48(57)39-30-23-26-36-45-54(59)64-56(65-55(60)46-37-28-25-34-43-52-50(63-52)41-32-22-18-15-12-9-6-3)47-61-53(58)44-35-27-24-33-42-51-49(62-51)40-31-21-17-14-11-8-5-2/h4,8-9,11-12,14-15,17-18,48-52,56-57H,1,5-7,10,13,16,21-23,26,30-32,35-37,39-41,44-47H2,2-3H3/b11-8-,12-9-,17-14-,18-15-/t48?,49-,50-,51-,52-,56-/m1/s1
InChIKey
RHTUUIXNOAFTAP-TVZYAKLISA-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] 8-hydroxyoctadec-17-en-9,11-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.502 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.50928 361.3
[M+Na]+ 909.49122 361.5
[M-H]- 885.49472 361.2
[M+NH4]+ 904.53582 361.5
[M+K]+ 925.46516 361.6
[M+H-H2O]+ 869.49926 361.4
[M+HCOO]- 931.50020 361.5
[M+CH3COO]- 945.51585 255.0
[M+Na-2H]- 907.47667 361.1
[M]+ 886.50145 361.5
[M]- 886.50255 361.5
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.