CID 9820174

15763-02-7

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)O
InChI
InChI=1S/C20H38O5/c1-3-5-7-9-11-13-15-24-19(22)17-18(21)20(23)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3
InChIKey
CNHQWLUGXFIDAT-UHFFFAOYSA-N
Compound name
dioctyl 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8422
Patents

358.2719 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27918 196.1
[M+Na]+ 381.26112 196.9
[M-H]- 357.26462 192.5
[M+NH4]+ 376.30572 201.4
[M+K]+ 397.23506 194.9
[M+H-H2O]+ 341.26916 188.8
[M+HCOO]- 403.27010 207.1
[M+CH3COO]- 417.28575 215.6
[M+Na-2H]- 379.24657 191.7
[M]+ 358.27135 204.5
[M]- 358.27245 204.5
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