CID 3053507

4-(2-(n-propylphenethylamino)ethyl)pyrocatechol t-butyrate fumarate (1:1)

Structural Information

Molecular Formula
C29H41NO4
SMILES
CCCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI
InChI=1S/C29H41NO4/c1-8-18-30(19-16-22-12-10-9-11-13-22)20-17-23-14-15-24(33-26(31)28(2,3)4)25(21-23)34-27(32)29(5,6)7/h9-15,21H,8,16-20H2,1-7H3
InChIKey
BOEUMMIJJSSKQB-UHFFFAOYSA-N
Compound name
[2-(2,2-dimethylpropanoyloxy)-4-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.30356 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.31084 220.2
[M+Na]+ 490.29278 221.9
[M-H]- 466.29628 226.7
[M+NH4]+ 485.33738 228.7
[M+K]+ 506.26672 219.9
[M+H-H2O]+ 450.30082 210.8
[M+HCOO]- 512.30176 237.0
[M+CH3COO]- 526.31741 243.4
[M+Na-2H]- 488.27823 218.7
[M]+ 467.30301 227.6
[M]- 467.30411 227.6
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.