CID 499924

Methyl 2-[[3-[2-(tert-butylcarbamoyl)-5-chloro-indol-1-yl]-2-hydroxy-propyl]amino]benzoate

Structural Information

Molecular Formula
C24H28ClN3O4
SMILES
CC(C)(C)NC(=O)C1=CC2=C(N1CC(CNC3=CC=CC=C3C(=O)OC)O)C=CC(=C2)Cl
InChI
InChI=1S/C24H28ClN3O4/c1-24(2,3)27-22(30)21-12-15-11-16(25)9-10-20(15)28(21)14-17(29)13-26-19-8-6-5-7-18(19)23(31)32-4/h5-12,17,26,29H,13-14H2,1-4H3,(H,27,30)
InChIKey
QZXKWLMPUFNWBK-UHFFFAOYSA-N
Compound name
methyl 2-[[3-[2-(tert-butylcarbamoyl)-5-chloroindol-1-yl]-2-hydroxypropyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.17682 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18410 211.2
[M+Na]+ 480.16604 217.1
[M-H]- 456.16954 216.7
[M+NH4]+ 475.21064 221.1
[M+K]+ 496.13998 212.1
[M+H-H2O]+ 440.17408 203.4
[M+HCOO]- 502.17502 225.3
[M+CH3COO]- 516.19067 235.5
[M+Na-2H]- 478.15149 211.0
[M]+ 457.17627 217.7
[M]- 457.17737 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.