CID 10100225

Schembl2264485

Structural Information

Molecular Formula
C37H66O6
SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-11-8-5-2)33-42-36(39)30-27-24-12-9-6-3/h14-15,17-18,34H,4-13,16,19-33H2,1-3H3/b15-14-,18-17-
InChIKey
BTLPCOOVNVTENY-NFYLBXPESA-N
Compound name
1,3-di(octanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

606.48596 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.49324 257.2
[M+Na]+ 629.47518 264.3
[M-H]- 605.47868 247.7
[M+NH4]+ 624.51978 264.8
[M+K]+ 645.44912 265.3
[M+H-H2O]+ 589.48322 259.3
[M+HCOO]- 651.48416 260.5
[M+CH3COO]- 665.49981 264.8
[M+Na-2H]- 627.46063 242.8
[M]+ 606.48541 257.8
[M]- 606.48651 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe