CID 3070915

87092-30-6

Structural Information

Molecular Formula
C24H31NO5
SMILES
CC(C(C1=CC=C(C=C1)OC(=O)C(C)(C)C)O)NCCC2(OC3=CC=CC=C3O2)C
InChI
InChI=1S/C24H31NO5/c1-16(25-15-14-24(5)29-19-8-6-7-9-20(19)30-24)21(26)17-10-12-18(13-11-17)28-22(27)23(2,3)4/h6-13,16,21,25-26H,14-15H2,1-5H3
InChIKey
FDUMSXHUYWGJQR-UHFFFAOYSA-N
Compound name
[4-[1-hydroxy-2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylamino]propyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.2202 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.22748 203.1
[M+Na]+ 436.20942 206.6
[M-H]- 412.21292 210.0
[M+NH4]+ 431.25402 214.4
[M+K]+ 452.18336 206.6
[M+H-H2O]+ 396.21746 196.5
[M+HCOO]- 458.21840 217.3
[M+CH3COO]- 472.23405 225.9
[M+Na-2H]- 434.19487 204.8
[M]+ 413.21965 207.6
[M]- 413.22075 207.6
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.