CID 68488178
Acebilustat
Structural Information
- Molecular Formula
- C29H27N3O4
- SMILES
- C1[C@H]2CN([C@@H]1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O
- InChI
- InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1
- InChIKey
- GERJIEKMNDGSCS-DQEYMECFSA-N
- Compound name
- 4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 482.20744 | 210.5 |
[M+Na]+ | 504.18938 | 215.2 |
[M-H]- | 480.19288 | 222.2 |
[M+NH4]+ | 499.23398 | 217.6 |
[M+K]+ | 520.16332 | 210.5 |
[M+H-H2O]+ | 464.19742 | 200.6 |
[M+HCOO]- | 526.19836 | 224.6 |
[M+CH3COO]- | 540.21401 | 218.0 |
[M+Na-2H]- | 502.17483 | 204.5 |
[M]+ | 481.19961 | 212.3 |
[M]- | 481.20071 | 212.3 |