CID 15955711

Isoquinoline-3-carboxylic acid-{4-[3-(1-benzofuran-2-yl-ethyl)-thioureido]-phenyl}-amide

Structural Information

Molecular Formula
C27H22N4O2S
SMILES
C1=CC=C2C=NC(=CC2=C1)C(=O)NC3=CC=C(C=C3)NC(=S)NCCC4=CC5=CC=CC=C5O4
InChI
InChI=1S/C27H22N4O2S/c32-26(24-16-18-5-1-2-7-20(18)17-29-24)30-21-9-11-22(12-10-21)31-27(34)28-14-13-23-15-19-6-3-4-8-25(19)33-23/h1-12,15-17H,13-14H2,(H,30,32)(H2,28,31,34)
InChIKey
UZLWPYWJSSNYHH-UHFFFAOYSA-N
Compound name
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

466.14636 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.15364 207.5
[M+Na]+ 489.13558 213.8
[M-H]- 465.13908 218.1
[M+NH4]+ 484.18018 215.9
[M+K]+ 505.10952 207.4
[M+H-H2O]+ 449.14362 197.8
[M+HCOO]- 511.14456 225.2
[M+CH3COO]- 525.16021 215.7
[M+Na-2H]- 487.12103 212.6
[M]+ 466.14581 210.9
[M]- 466.14691 210.9
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