Tamuzimod (C21H13Cl3F3N5O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC[C@@H]1OC2=C(C=C(C(=C2)Cl)C3=NOC(=N3)C4=CN5C=C(C=C(C5=N4)Cl)C(F)(F)F)Cl

InChI

InChI=1S/C21H13Cl3F3N5O3/c22-12-5-16(34-10-1-2-17(33)28-6-10)13(23)4-11(12)18-30-20(35-31-18)15-8-32-7-9(21(25,26)27)3-14(24)19(32)29-15/h3-5,7-8,10H,1-2,6H2,(H,28,33)/t10-/m1/s1

InChIKey

HNRWGYDMTRPLCQ-SNVBAGLBSA-N

Compound name

(5R)-5-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one

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]+	546.010876	217.6
[M+Na]+	567.992818	229.5
[M-H]-	543.996324	220.1
[M+NH4]+	563.037423	220.1
[M+K]+	583.966758	221.8
[M+H-H2O]+	528.000860	203.3
[M+HCOO]-	590.001801	211.8
[M+CH3COO]-	604.017451	223.0
[M+Na-2H]-	565.978266	212.0
[M]+	545.00305142	219.7
[M]-	545.00414858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.010876

217.6

[M+Na]+

567.992818

229.5

[M-H]-

543.996324

220.1

[M+NH4]+

563.037423

220.1

[M+K]+

583.966758

221.8

[M+H-H2O]+

528.000860

203.3

[M+HCOO]-

590.001801

211.8

[M+CH3COO]-

604.017451

223.0

[M+Na-2H]-

565.978266

212.0

[M]+

545.00305142

219.7

[M]-

545.00414858

219.7

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

Tamuzimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe