CID 3023603

Dioctadecyl malate

Structural Information

Molecular Formula
C40H78O5
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3
InChIKey
PNSDHQDPDMOPCP-UHFFFAOYSA-N
Compound name
dioctadecyl 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

638.5849 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.59218 272.8
[M+Na]+ 661.57412 272.8
[M+NH4]+ 656.61872 273.4
[M+K]+ 677.54806 273.3
[M-H]- 637.57762 256.7
[M+Na-2H]- 659.55957 270.2
[M]+ 638.58435 268.6
[M]- 638.58545 268.6
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