PubChemLite - Chembl291703 (C26H20F2N8O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)C(=NC#N)N

InChI

InChI=1S/C26H20F2N8O2S/c1-15(26(38,10-35-13-31-12-34-35)19-7-6-18(27)8-20(19)28)36-14-33-21-9-22(39-23(21)25(36)37)16-2-4-17(5-3-16)24(30)32-11-29/h2-9,12-15,38H,10H2,1H3,(H2,30,32)/t15-,26-/m1/s1

InChIKey

RWXGMEVIHWEKLM-PVPMGCCUSA-N

Compound name

N'-cyano-4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzenecarboximidamide

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]+	547.14708	229.5
[M+Na]+	569.12902	239.4
[M-H]-	545.13252	232.2
[M+NH4]+	564.17362	230.4
[M+K]+	585.10296	230.2
[M+H-H2O]+	529.13706	210.4
[M+HCOO]-	591.13800	236.2
[M+CH3COO]-	605.15365	233.0
[M+Na-2H]-	567.11447	226.0
[M]+	546.13925	225.7
[M]-	546.14035	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14708

229.5

[M+Na]+

569.12902

239.4

[M-H]-

545.13252

232.2

[M+NH4]+

564.17362

230.4

[M+K]+

585.10296

230.2

[M+H-H2O]+

529.13706

210.4

[M+HCOO]-

591.13800

236.2

[M+CH3COO]-

605.15365

233.0

[M+Na-2H]-

567.11447

226.0

[M]+

546.13925

225.7

[M]-

546.14035

225.7

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

Chembl291703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe