PubChemLite - Casdatifan (C21H17F4NO3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C2[C@@H]([C@@H](CC2=C(C=C1)[C@H]3C[C@@H]([C@@H](C4=CC(=CC(=C34)C#N)F)F)F)F)O

InChI

InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12-,15+,16-,20-,21-/m1/s1

InChIKey

KHBHHNNBNHHGPE-QCCZFBHPSA-N

Compound name

(5R,6S,8R)-3,5,6-trifluoro-8-[(1S,2R)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

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]+	440.09380	202.9
[M+Na]+	462.07574	216.5
[M-H]-	438.07924	204.9
[M+NH4]+	457.12034	215.5
[M+K]+	478.04968	206.4
[M+H-H2O]+	422.08378	188.5
[M+HCOO]-	484.08472	207.2
[M+CH3COO]-	498.10037	235.7
[M+Na-2H]-	460.06119	198.4
[M]+	439.08597	196.2
[M]-	439.08707	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.09380

202.9

[M+Na]+

462.07574

216.5

[M-H]-

438.07924

204.9

[M+NH4]+

457.12034

215.5

[M+K]+

478.04968

206.4

[M+H-H2O]+

422.08378

188.5

[M+HCOO]-

484.08472

207.2

[M+CH3COO]-

498.10037

235.7

[M+Na-2H]-

460.06119

198.4

[M]+

439.08597

196.2

[M]-

439.08707

196.2

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

Casdatifan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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