CID 155293409
Ns00073746
Structural Information
- Molecular Formula
- C22H31Cl2N5OS
- SMILES
- C1CCN[C@H](C1)CCNC2=NC[C@@H](N([C@@H]2O)CCNCC3=CSC4=C3C=C(C=C4)Cl)Cl
- InChI
- InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22-/m1/s1
- InChIKey
- YHTGPUXGIBWHPN-NQSCKRDGSA-N
- Compound name
- (3S,5R)-3-chloro-4-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-[2-[(2R)-piperidin-2-yl]ethylamino]-3,5-dihydro-2H-pyrazin-5-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 484.16991 | 207.0 |
[M+Na]+ | 506.15185 | 211.8 |
[M-H]- | 482.15535 | 209.2 |
[M+NH4]+ | 501.19645 | 213.8 |
[M+K]+ | 522.12579 | 202.3 |
[M+H-H2O]+ | 466.15989 | 198.2 |
[M+HCOO]- | 528.16083 | 206.1 |
[M+CH3COO]- | 542.17648 | 211.9 |
[M+Na-2H]- | 504.13730 | 204.3 |
[M]+ | 483.16208 | 206.3 |
[M]- | 483.16318 | 206.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.