PubChemLite - Ro6889678 (C21H20ClFN4O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCOC[C@H]4C(=O)O

InChI

InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1

InChIKey

QJLRUAVQNXTCMO-RDJZCZTQSA-N

Compound name

(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

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]+	495.08998	211.5
[M+Na]+	517.07192	222.7
[M+NH4]+	512.11652	214.6
[M+K]+	533.04586	218.4
[M-H]-	493.07542	214.1
[M+Na-2H]-	515.05737	214.9
[M]+	494.08215	214.1
[M]-	494.08325	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.08998

211.5

[M+Na]+

517.07192

222.7

[M+NH4]+

512.11652

214.6

[M+K]+

533.04586

218.4

[M-H]-

493.07542

214.1

[M+Na-2H]-

515.05737

214.9

[M]+

494.08215

214.1

[M]-

494.08325

214.1

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

Ro6889678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe