CID 9543750

Dg(17:1/20:3/0:0)[iso2]

Structural Information

Molecular Formula
C40H70O5
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H70O5/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/h11,13,16-19,21,23,38,41H,3-10,12,14-15,20,22,24-37H2,1-2H3/b13-11-,18-16-,19-17-,23-21-/t38-/m0/s1
InChIKey
JIKKIJAZVZEOAF-FXKLLIRESA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.52234 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.52962 261.3
[M+Na]+ 653.51156 267.6
[M-H]- 629.51506 248.9
[M+NH4]+ 648.55616 264.5
[M+K]+ 669.48550 268.9
[M+H-H2O]+ 613.51960 261.2
[M+HCOO]- 675.52054 265.0
[M+CH3COO]- 689.53619 267.2
[M+Na-2H]- 651.49701 245.3
[M]+ 630.52179 260.0
[M]- 630.52289 260.0
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.