CID 3088760

2-(3-((1,1-dimethylpropyl)amino)-2-hydroxypropoxy)-n-(1h-indol-4-yl)benzamide oxalate

Structural Information

Molecular Formula
C23H29N3O3
SMILES
CCC(C)(C)NCC(COC1=CC=CC=C1C(=O)NC2=CC=CC3=C2C=CN3)O
InChI
InChI=1S/C23H29N3O3/c1-4-23(2,3)25-14-16(27)15-29-21-11-6-5-8-18(21)22(28)26-20-10-7-9-19-17(20)12-13-24-19/h5-13,16,24-25,27H,4,14-15H2,1-3H3,(H,26,28)
InChIKey
MXTXHBKSHNLCJY-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-N-(1H-indol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

395.2209 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22818 196.1
[M+Na]+ 418.21012 199.6
[M-H]- 394.21362 199.5
[M+NH4]+ 413.25472 206.4
[M+K]+ 434.18406 194.5
[M+H-H2O]+ 378.21816 187.5
[M+HCOO]- 440.21910 214.2
[M+CH3COO]- 454.23475 223.3
[M+Na-2H]- 416.19557 198.8
[M]+ 395.22035 197.2
[M]- 395.22145 197.2
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