CID 40012

2-(diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate

Structural Information

Molecular Formula
C28H40N2O4
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC
InChI
InChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)
InChIKey
QOTIDDHANGFPGH-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

468.2988 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.306076 222.3
[M+Na]+ 491.288018 222.4
[M-H]- 467.291524 228.0
[M+NH4]+ 486.332623 229.8
[M+K]+ 507.261958 219.3
[M+H-H2O]+ 451.296060 211.0
[M+HCOO]- 513.297001 243.4
[M+CH3COO]- 527.312651 246.0
[M+Na-2H]- 489.273466 219.2
[M]+ 468.29825142 229.5
[M]- 468.29934858 229.5
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