CID 9543708

Dg(17:0/18:3/0:0)[iso2]

Structural Information

Molecular Formula
C38H68O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,36,39H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3/b7-5-,13-11-,19-17-/t36-/m0/s1
InChIKey
VMMIZFMUNAUCCM-KEJSPJOHSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.50665 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.51393 256.7
[M+Na]+ 627.49587 262.7
[M-H]- 603.49937 244.2
[M+NH4]+ 622.54047 259.6
[M+K]+ 643.46981 263.7
[M+H-H2O]+ 587.50391 256.8
[M+HCOO]- 649.50485 260.3
[M+CH3COO]- 663.52050 262.9
[M+Na-2H]- 625.48132 241.0
[M]+ 604.50610 255.6
[M]- 604.50720 255.6
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.