CID 509686
Schembl13480036
Structural Information
- Molecular Formula
- C40H46N4O9S2
- SMILES
- CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC(=C(C(=C5)OC)O)OC)O
- InChI
- InChI=1S/C40H46N4O9S2/c1-24(2)21-44(22-32(45)31(17-27-13-8-7-9-14-27)41-36(46)23-53-38-25(3)11-10-12-26(38)4)55(49,50)29-15-16-30-35(20-29)54-40(42-30)43-39(48)28-18-33(51-5)37(47)34(19-28)52-6/h7-16,18-20,24,31-32,45,47H,17,21-23H2,1-6H3,(H,41,46)(H,42,43,48)/t31-,32+/m0/s1
- InChIKey
- RFWOTPFZGISIRM-AJQTZOPKSA-N
- Compound name
- N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 791.27788 | 275.0 |
[M+Na]+ | 813.25982 | 271.3 |
[M-H]- | 789.26332 | 283.1 |
[M+NH4]+ | 808.30442 | 268.4 |
[M+K]+ | 829.23376 | 271.2 |
[M+H-H2O]+ | 773.26786 | 264.9 |
[M+HCOO]- | 835.26880 | 279.1 |
[M+CH3COO]- | 849.28445 | 296.4 |
[M+Na-2H]- | 811.24527 | 290.4 |
[M]+ | 790.27005 | 285.8 |
[M]- | 790.27115 | 285.8 |
Literature stripe
No literature data available for this compound.