CID 9960925

Mosedipimod

Structural Information

Molecular Formula
C39H70O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-
InChIKey
GAKUNXBDVGLOFS-DUZKARGPSA-N
Compound name
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

1150
Patents

634.5172 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.52448 263.9
[M+Na]+ 657.50642 270.8
[M-H]- 633.50992 253.7
[M+NH4]+ 652.55102 271.5
[M+K]+ 673.48036 272.6
[M+H-H2O]+ 617.51446 265.9
[M+HCOO]- 679.51540 266.5
[M+CH3COO]- 693.53105 270.3
[M+Na-2H]- 655.49187 248.8
[M]+ 634.51665 264.5
[M]- 634.51775 264.5
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