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

0
Patents

468.2988 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.30608 222.9
[M+Na]+ 491.28802 223.2
[M-H]- 467.29152 230.0
[M+NH4]+ 486.33262 231.1
[M+K]+ 507.26196 221.5
[M+H-H2O]+ 451.29606 211.5
[M+HCOO]- 513.29700 244.5
[M+CH3COO]- 527.31265 249.2
[M+Na-2H]- 489.27347 219.0
[M]+ 468.29825 231.4
[M]- 468.29935 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