PubChemLite - Ly3202626 (C22H20F2N8O2S)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(N=C1)C(=O)NC2=CC(=C(C=C2)F)[C@]34CN(C[C@H]3CSC(=N4)N)C5=NC=C(C=N5)F

InChI

InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1

InChIKey

VQSRKMNBWMHJKY-YTEVENLXSA-N

Compound name

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

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]+	499.14708	203.6
[M+Na]+	521.12902	214.6
[M+NH4]+	516.17362	208.1
[M+K]+	537.10296	208.0
[M-H]-	497.13252	206.0
[M+Na-2H]-	519.11447	211.5
[M]+	498.13925	206.0
[M]-	498.14035	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14708

203.6

[M+Na]+

521.12902

214.6

[M+NH4]+

516.17362

208.1

[M+K]+

537.10296

208.0

[M-H]-

497.13252

206.0

[M+Na-2H]-

519.11447

211.5

[M]+

498.13925

206.0

[M]-

498.14035

206.0

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

Ly3202626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe