CID 3053507

Pyrocatechol, 4-(2-(n-propylphenethylamino)ethyl)-, 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]+ 468.310836 220.2
[M+Na]+ 490.292778 221.9
[M-H]- 466.296284 226.7
[M+NH4]+ 485.337383 228.7
[M+K]+ 506.266718 219.9
[M+H-H2O]+ 450.300820 210.8
[M+HCOO]- 512.301761 237.0
[M+CH3COO]- 526.317411 243.4
[M+Na-2H]- 488.278226 218.7
[M]+ 467.30301142 227.6
[M]- 467.30410858 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.