CID 45304

3-(11-(diethylamino)undecyl)-3-phenyl-2(3h)-benzofuranone hydrochloride

Structural Information

Molecular Formula
C29H41NO2
SMILES
CCN(CC)CCCCCCCCCCCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3
InChI
InChI=1S/C29H41NO2/c1-3-30(4-2)24-18-11-9-7-5-6-8-10-17-23-29(25-19-13-12-14-20-25)26-21-15-16-22-27(26)32-28(29)31/h12-16,19-22H,3-11,17-18,23-24H2,1-2H3
InChIKey
RKCBQIKXEOXBRB-UHFFFAOYSA-N
Compound name
3-[11-(diethylamino)undecyl]-3-phenyl-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.31372 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.32100 216.5
[M+Na]+ 458.30294 219.0
[M-H]- 434.30644 223.7
[M+NH4]+ 453.34754 229.5
[M+K]+ 474.27688 214.2
[M+H-H2O]+ 418.31098 206.8
[M+HCOO]- 480.31192 235.8
[M+CH3COO]- 494.32757 237.5
[M+Na-2H]- 456.28839 215.7
[M]+ 435.31317 222.8
[M]- 435.31427 222.8
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.