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 218.7
[M+Na]+ 490.29278 227.9
[M+NH4]+ 485.33738 223.0
[M+K]+ 506.26672 222.3
[M-H]- 466.29628 220.7
[M+Na-2H]- 488.27823 223.5
[M]+ 467.30301 220.6
[M]- 467.30411 220.6
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.