CID 117800

Einecs 247-729-2

Structural Information

Molecular Formula
C28H40N2O4
SMILES
CCN(CCOC(=O)CCCCC(=O)OCCN(CC)C1=CC=CC(=C1)C)C2=CC=CC(=C2)C
InChI
InChI=1S/C28H40N2O4/c1-5-29(25-13-9-11-23(3)21-25)17-19-33-27(31)15-7-8-16-28(32)34-20-18-30(6-2)26-14-10-12-24(4)22-26/h9-14,21-22H,5-8,15-20H2,1-4H3
InChIKey
GSGOXDRESSXNBM-UHFFFAOYSA-N
Compound name
bis[2-(N-ethyl-3-methylanilino)ethyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

468.2988 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.306076 222.9
[M+Na]+ 491.288018 223.2
[M-H]- 467.291524 230.0
[M+NH4]+ 486.332623 231.1
[M+K]+ 507.261958 221.5
[M+H-H2O]+ 451.296060 211.5
[M+HCOO]- 513.297001 244.5
[M+CH3COO]- 527.312651 249.2
[M+Na-2H]- 489.273466 219.0
[M]+ 468.29825142 231.4
[M]- 468.29934858 231.4
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