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
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 |
Literature stripe
No literature data available for this compound.