CID 88875843

Pmid25666693-compound-115

Structural Information

Molecular Formula
C21H23ClFN5O3S
SMILES
C[C@@H]1CN(CCN1C(=O)NC2=NC3=C(S2)C=C(C=C3)F)C4=C(C=C(C=N4)C[C@H](CO)O)Cl
InChI
InChI=1S/C21H23ClFN5O3S/c1-12-10-27(19-16(22)7-13(9-24-19)6-15(30)11-29)4-5-28(12)21(31)26-20-25-17-3-2-14(23)8-18(17)32-20/h2-3,7-9,12,15,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t12-,15-/m1/s1
InChIKey
SRAUTTLRNBOIMG-IUODEOHRSA-N
Compound name
(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]pyridin-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

479.11942 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12670 207.3
[M+Na]+ 502.10864 218.7
[M+NH4]+ 497.15324 211.7
[M+K]+ 518.08258 213.0
[M-H]- 478.11214 208.8
[M+Na-2H]- 500.09409 211.3
[M]+ 479.11887 209.7
[M]- 479.11997 209.7
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

patents stripe