PubChemLite - Tak-733 (C17H15F2IN4O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O

InChI

InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

InChIKey

RCLQNICOARASSR-SECBINFHSA-N

Compound name

3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

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]+	505.01790	195.5
[M+Na]+	526.99984	199.5
[M-H]-	503.00334	188.6
[M+NH4]+	522.04444	198.3
[M+K]+	542.97378	199.0
[M+H-H2O]+	487.00788	180.6
[M+HCOO]-	549.00882	205.2
[M+CH3COO]-	563.02447	229.6
[M+Na-2H]-	524.98529	185.3
[M]+	504.01007	193.6
[M]-	504.01117	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.01790

195.5

[M+Na]+

526.99984

199.5

[M-H]-

503.00334

188.6

[M+NH4]+

522.04444

198.3

[M+K]+

542.97378

199.0

[M+H-H2O]+

487.00788

180.6

[M+HCOO]-

549.00882

205.2

[M+CH3COO]-

563.02447

229.6

[M+Na-2H]-

524.98529

185.3

[M]+

504.01007

193.6

[M]-

504.01117

193.6

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

Tak-733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe