CID 114495

13318-07-5

Structural Information

Molecular Formula
C20H38O6
SMILES
CCCCC(CC)COC(=O)C(C(C(=O)OCC(CC)CCCC)O)O
InChI
InChI=1S/C20H38O6/c1-5-9-11-15(7-3)13-25-19(23)17(21)18(22)20(24)26-14-16(8-4)12-10-6-2/h15-18,21-22H,5-14H2,1-4H3
InChIKey
UQKDJFLNVHKDRR-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

236
Patents

374.26685 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.27413 198.8
[M+Na]+ 397.25607 198.5
[M-H]- 373.25957 196.3
[M+NH4]+ 392.30067 205.3
[M+K]+ 413.23001 198.1
[M+H-H2O]+ 357.26411 192.1
[M+HCOO]- 419.26505 199.2
[M+CH3COO]- 433.28070 217.8
[M+Na-2H]- 395.24152 190.4
[M]+ 374.26630 199.3
[M]- 374.26740 199.3
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