CID 112176

Einecs 274-205-0

Structural Information

Molecular Formula
C48H66N2O5
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)OC2(C3=C(C=C(C=C3)N(CC)CC)OCC)C4=C(N(C5=CC=CC=C54)CC)C
InChI
InChI=1S/C48H66N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-26-33-54-46(51)37-29-31-39-42(34-37)48(55-47(39)52,45-36(6)50(10-4)43-28-25-24-27-40(43)45)41-32-30-38(49(8-2)9-3)35-44(41)53-11-5/h24-25,27-32,34-35H,7-23,26,33H2,1-6H3
InChIKey
FGRUXJLXBWXXGP-UHFFFAOYSA-N
Compound name
hexadecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-1-oxo-2-benzofuran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.4972 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.50448 300.7
[M+Na]+ 773.48642 301.2
[M-H]- 749.48992 310.2
[M+NH4]+ 768.53102 301.9
[M+K]+ 789.46036 295.6
[M+H-H2O]+ 733.49446 288.3
[M+HCOO]- 795.49540 313.8
[M+CH3COO]- 809.51105 298.3
[M+Na-2H]- 771.47187 288.7
[M]+ 750.49665 316.0
[M]- 750.49775 316.0
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

No patent data available for this compound.