CID 499921

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

Structural Information

Molecular Formula
C24H29N3O4
SMILES
CC(C)(C)NC(=O)C1=CC2=CC=CC=C2N1CC(CNC3=CC=CC=C3C(=O)OC)O
InChI
InChI=1S/C24H29N3O4/c1-24(2,3)26-22(29)21-13-16-9-5-8-12-20(16)27(21)15-17(28)14-25-19-11-7-6-10-18(19)23(30)31-4/h5-13,17,25,28H,14-15H2,1-4H3,(H,26,29)
InChIKey
MNOQWVJNKOQCNQ-UHFFFAOYSA-N
Compound name
methyl 2-[[3-[2-(tert-butylcarbamoyl)indol-1-yl]-2-hydroxypropyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.21582 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.22310 204.0
[M+Na]+ 446.20504 208.2
[M-H]- 422.20854 209.1
[M+NH4]+ 441.24964 214.0
[M+K]+ 462.17898 204.7
[M+H-H2O]+ 406.21308 195.3
[M+HCOO]- 468.21402 222.6
[M+CH3COO]- 482.22967 230.8
[M+Na-2H]- 444.19049 204.9
[M]+ 423.21527 207.6
[M]- 423.21637 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

literature stripe

Patent stripe

No patent data available for this compound.