CID 9543777

Dg(37:7)

Structural Information

Molecular Formula
C40H64O5
SMILES
CCCC/C=C\C/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/C40H64O5/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/h5,7,10-13,16-19,21,23,27,29,38,41H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m0/s1
InChIKey
SSTJYHLUKIAVGZ-IREUAWTKSA-N
Compound name
[(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]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

624.4754 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.48268 255.7
[M+Na]+ 647.46462 263.8
[M-H]- 623.46812 245.8
[M+NH4]+ 642.50922 259.9
[M+K]+ 663.43856 263.7
[M+H-H2O]+ 607.47266 255.7
[M+HCOO]- 669.47360 262.0
[M+CH3COO]- 683.48925 263.5
[M+Na-2H]- 645.45007 241.1
[M]+ 624.47485 253.7
[M]- 624.47595 253.7
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.