CID 25235270

Schembl3020008

Structural Information

Molecular Formula
C21H20N6O3S2
SMILES
CC1=NC(=C(C=C1)OC2=C(N=CC(=C2)SC3=CC=CC=N3)NC4=NC(=NS4)[C@@H](CO)O)C
InChI
InChI=1S/C21H20N6O3S2/c1-12-6-7-16(13(2)24-12)30-17-9-14(31-18-5-3-4-8-22-18)10-23-20(17)26-21-25-19(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,23,25,26,27)/t15-/m1/s1
InChIKey
NARRNXGFBLOLIN-OAHLLOKOSA-N
Compound name
(1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

468.10382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.111096 200.3
[M+Na]+ 491.093038 209.2
[M-H]- 467.096544 205.2
[M+NH4]+ 486.137643 203.0
[M+K]+ 507.066978 200.1
[M+H-H2O]+ 451.101080 191.1
[M+HCOO]- 513.102021 207.4
[M+CH3COO]- 527.117671 207.2
[M+Na-2H]- 489.078486 199.8
[M]+ 468.10327142 204.3
[M]- 468.10436858 204.3
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.