CID 9868251

268557-49-9

Structural Information

Molecular Formula
C25H37NO6
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C25H37NO6/c1-5-8-9-10-11-12-13-20-14-16-21(17-15-20)22(28)18-25(26-19(4)27,23(29)31-6-2)24(30)32-7-3/h14-17H,5-13,18H2,1-4H3,(H,26,27)
InChIKey
FXWGCWKFKYSSLD-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-[2-(4-octylphenyl)-2-oxoethyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

447.2621 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.26938 212.6
[M+Na]+ 470.25132 213.3
[M-H]- 446.25482 214.1
[M+NH4]+ 465.29592 220.9
[M+K]+ 486.22526 211.6
[M+H-H2O]+ 430.25936 204.2
[M+HCOO]- 492.26030 229.4
[M+CH3COO]- 506.27595 235.8
[M+Na-2H]- 468.23677 208.9
[M]+ 447.26155 220.5
[M]- 447.26265 220.5
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