PubChemLite - Schembl3020008 (C21H20N6O3S2)

Structural Information

Molecular Formula

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-dimethylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanylpyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.11110	200.3
[M+Na]+	491.09304	209.2
[M-H]-	467.09654	205.2
[M+NH4]+	486.13764	203.0
[M+K]+	507.06698	200.1
[M+H-H2O]+	451.10108	191.1
[M+HCOO]-	513.10202	207.4
[M+CH3COO]-	527.11767	207.2
[M+Na-2H]-	489.07849	199.8
[M]+	468.10327	204.3
[M]-	468.10437	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11110

200.3

[M+Na]+

491.09304

209.2

[M-H]-

467.09654

205.2

[M+NH4]+

486.13764

203.0

[M+K]+

507.06698

200.1

[M+H-H2O]+

451.10108

191.1

[M+HCOO]-

513.10202

207.4

[M+CH3COO]-

527.11767

207.2

[M+Na-2H]-

489.07849

199.8

[M]+

468.10327

204.3

[M]-

468.10437

204.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3020008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe