CID 46239566
1042695-87-3
Structural Information
- Molecular Formula
- C32H41N3O5S
- SMILES
- CC1=C(C=CC2=C1N=C(C=C2O[C@H]3C[C@H]([C@@H](C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC
- InChI
- InChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1
- InChIKey
- OHDHGPWHGQPFCD-QPTUXGOLSA-N
- Compound name
- methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 580.28398 | 245.3 |
[M+Na]+ | 602.26592 | 249.2 |
[M-H]- | 578.26942 | 254.8 |
[M+NH4]+ | 597.31052 | 251.8 |
[M+K]+ | 618.23986 | 245.7 |
[M+H-H2O]+ | 562.27396 | 236.5 |
[M+HCOO]- | 624.27490 | 257.1 |
[M+CH3COO]- | 638.29055 | 262.6 |
[M+Na-2H]- | 600.25137 | 234.7 |
[M]+ | 579.27615 | 256.8 |
[M]- | 579.27725 | 256.8 |