PubChemLite - 5ejo0rjf9o (C26H22ClF3N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1)N[C@@H](C2=C(C=C(C=C2)Cl)OC)C(=O)C3=CNC4=C3C=C(C=C4)OC(F)(F)F)S(=O)(=O)C

InChI

InChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1

InChIKey

QNOPDDHSGQQLCV-DEOSSOPVSA-N

Compound name

(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone

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]+	583.09118	229.8
[M+Na]+	605.07312	238.2
[M-H]-	581.07662	235.2
[M+NH4]+	600.11772	234.9
[M+K]+	621.04706	232.4
[M+H-H2O]+	565.08116	219.5
[M+HCOO]-	627.08210	235.3
[M+CH3COO]-	641.09775	250.3
[M+Na-2H]-	603.05857	229.6
[M]+	582.08335	237.7
[M]-	582.08445	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.09118

229.8

[M+Na]+

605.07312

238.2

[M-H]-

581.07662

235.2

[M+NH4]+

600.11772

234.9

[M+K]+

621.04706

232.4

[M+H-H2O]+

565.08116

219.5

[M+HCOO]-

627.08210

235.3

[M+CH3COO]-

641.09775

250.3

[M+Na-2H]-

603.05857

229.6

[M]+

582.08335

237.7

[M]-

582.08445

237.7

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

5ejo0rjf9o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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