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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.16263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.