CID 566668

Dimethyl icosanedioate

Structural Information

Molecular Formula
C22H42O4
SMILES
COC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3
InChIKey
PODMJVMUYCFFMK-UHFFFAOYSA-N
Compound name
dimethyl icosanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

370.30832 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 201.8
[M+Na]+ 393.29754 202.5
[M-H]- 369.30104 199.2
[M+NH4]+ 388.34214 207.2
[M+K]+ 409.27148 199.8
[M+H-H2O]+ 353.30558 194.1
[M+HCOO]- 415.30652 216.2
[M+CH3COO]- 429.32217 221.3
[M+Na-2H]- 391.28299 198.0
[M]+ 370.30777 212.1
[M]- 370.30887 212.1
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