CID 3066297

1-propanone, 1-(2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-3-(1h-indol-4-yl)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C24H30N2O3
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1C(=O)CCC2=C3C=CNC3=CC=C2)O
InChI
InChI=1S/C24H30N2O3/c1-24(2,3)26-15-18(27)16-29-23-10-5-4-8-20(23)22(28)12-11-17-7-6-9-21-19(17)13-14-25-21/h4-10,13-14,18,25-27H,11-12,15-16H2,1-3H3
InChIKey
UWPLIZCLRBHFQA-UHFFFAOYSA-N
Compound name
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

394.22565 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.232926 198.7
[M+Na]+ 417.214868 202.7
[M-H]- 393.218374 201.9
[M+NH4]+ 412.259473 209.4
[M+K]+ 433.188808 197.2
[M+H-H2O]+ 377.222910 190.2
[M+HCOO]- 439.223851 215.4
[M+CH3COO]- 453.239501 220.9
[M+Na-2H]- 415.200316 200.0
[M]+ 394.22510142 200.8
[M]- 394.22619858 200.8
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

patents stripe