CID 44146804

Hexanedioic acid, 1,6-bis(2-(2-butoxy-1-methylethoxy)-1-methylethyl) ester

Structural Information

Molecular Formula
C26H50O8
SMILES
CCCCOCC(C)OCC(C)OC(=O)CCCCC(=O)OC(C)COC(C)COCCCC
InChI
InChI=1S/C26H50O8/c1-7-9-15-29-17-21(3)31-19-23(5)33-25(27)13-11-12-14-26(28)34-24(6)20-32-22(4)18-30-16-10-8-2/h21-24H,7-20H2,1-6H3
InChIKey
LHMOIGUJIOPIGA-UHFFFAOYSA-N
Compound name
bis[1-(1-butoxypropan-2-yloxy)propan-2-yl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

490.35056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.35784 230.4
[M+Na]+ 513.33978 237.5
[M-H]- 489.34328 226.9
[M+NH4]+ 508.38438 241.9
[M+K]+ 529.31372 236.3
[M+H-H2O]+ 473.34782 235.1
[M+HCOO]- 535.34876 230.8
[M+CH3COO]- 549.36441 243.3
[M+Na-2H]- 511.32523 219.8
[M]+ 490.35001 232.7
[M]- 490.35111 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe