CID 49775968
Schembl13931395
Structural Information
- Molecular Formula
- C29H27BrN4O3
- SMILES
- CC(C)C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C(=C2C(=O)NCC4=NC5=CC=CC=C5N4)CC(=O)O
- InChI
- InChI=1S/C29H27BrN4O3/c1-17(2)19-9-7-18(8-10-19)16-34-25-12-11-20(30)13-21(25)22(14-27(35)36)28(34)29(37)31-15-26-32-23-5-3-4-6-24(23)33-26/h3-13,17H,14-16H2,1-2H3,(H,31,37)(H,32,33)(H,35,36)
- InChIKey
- XATLWHBCZPTSEQ-UHFFFAOYSA-N
- Compound name
- 2-[2-(1H-benzimidazol-2-ylmethylcarbamoyl)-5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 559.13393 | 228.3 |
[M+Na]+ | 581.11587 | 237.2 |
[M-H]- | 557.11937 | 237.3 |
[M+NH4]+ | 576.16047 | 236.5 |
[M+K]+ | 597.08981 | 224.0 |
[M+H-H2O]+ | 541.12391 | 225.1 |
[M+HCOO]- | 603.12485 | 242.1 |
[M+CH3COO]- | 617.14050 | 236.4 |
[M+Na-2H]- | 579.10132 | 226.2 |
[M]+ | 558.12610 | 250.0 |
[M]- | 558.12720 | 250.0 |
Literature stripe
No literature data available for this compound.