CID 9543769

Dg(17:1/20:5/0:0)[iso2]

Structural Information

Molecular Formula
C40H66O5
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,27,29,38,41H,3-4,6,8-10,12,14-15,20,22,24-26,28,30-37H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m0/s1
InChIKey
WERRGPMLQNSZCP-SAHBJWHFSA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.491 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.49828 257.5
[M+Na]+ 649.48022 264.9
[M-H]- 625.48372 246.7
[M+NH4]+ 644.52482 261.3
[M+K]+ 665.45416 265.3
[M+H-H2O]+ 609.48826 257.5
[M+HCOO]- 671.48920 262.9
[M+CH3COO]- 685.50485 264.7
[M+Na-2H]- 647.46567 242.4
[M]+ 626.49045 255.7
[M]- 626.49155 255.7
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.