CID 137323896

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

Structural Information

Molecular Formula
C38H46O7
SMILES
CC/C=C\C=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC(OC(=O)CCC#CC#C[C@H]2O[C@@H]2CCC/C=C\C=C/CC)CO
InChI
InChI=1S/C38H46O7/c1-3-5-7-9-11-13-19-25-32-34(42-32)27-21-15-17-23-29-36(40)44-38(31-39)45-37(41)30-24-18-16-22-28-35-33(43-35)26-20-14-12-10-8-6-4-2/h5-12,32-35,38-39H,3-4,13-14,19-20,23-26,29-31H2,1-2H3/b7-5-,8-6-,11-9-,12-10-/t32-,33-,34-,35-/m1/s1
InChIKey
RPASRKKBGSSVMK-SUERBGQKSA-N
Compound name
[2-hydroxy-1-[7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] 7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.32434 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.33162 163.7
[M+Na]+ 637.31356 175.3
[M-H]- 613.31706 170.1
[M+NH4]+ 632.35816 166.4
[M+K]+ 653.28750 167.7
[M+H-H2O]+ 597.32160 161.6
[M+HCOO]- 659.32254 166.0
[M+CH3COO]- 673.33819 254.7
[M+Na-2H]- 635.29901 163.1
[M]+ 614.32379 165.0
[M]- 614.32489 165.0
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.