PubChemLite - 1879929-70-0 (C25H26F4N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4OCC5=C(C=CC(=C5CO4)F)OS(=O)(=O)C)C(F)(F)F

InChI

InChI=1S/C25H26F4N4O6S2/c1-14-9-21(25(27,28)29)31-33(14)10-22(34)32-7-5-15(6-8-32)23-30-19(13-40-23)24-37-11-16-17(12-38-24)20(4-3-18(16)26)39-41(2,35)36/h3-4,9,13,15,24H,5-8,10-12H2,1-2H3

InChIKey

UYWFLHVJGRXRHQ-UHFFFAOYSA-N

Compound name

[6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate

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]+	619.13028	233.3
[M+Na]+	641.11222	239.8
[M-H]-	617.11572	239.7
[M+NH4]+	636.15682	232.9
[M+K]+	657.08616	241.2
[M+H-H2O]+	601.12026	223.1
[M+HCOO]-	663.12120	230.9
[M+CH3COO]-	677.13685	237.5
[M+Na-2H]-	639.09767	227.5
[M]+	618.12245	232.9
[M]-	618.12355	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.13028

233.3

[M+Na]+

641.11222

239.8

[M-H]-

617.11572

239.7

[M+NH4]+

636.15682

232.9

[M+K]+

657.08616

241.2

[M+H-H2O]+

601.12026

223.1

[M+HCOO]-

663.12120

230.9

[M+CH3COO]-

677.13685

237.5

[M+Na-2H]-

639.09767

227.5

[M]+

618.12245

232.9

[M]-

618.12355

232.9

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

1879929-70-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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