PubChemLite - Nav1.7-in-6 (C25H25ClF6N2O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC3(CCN(CC3)CC4=C(C(=CC(=C4)C(F)(F)F)Cl)F)F)F

InChI

InChI=1S/C25H25ClF6N2O4S/c1-39(36,37)33-23(35)18-10-17(14-2-3-14)21(11-20(18)27)38-13-24(29)4-6-34(7-5-24)12-15-8-16(25(30,31)32)9-19(26)22(15)28/h8-11,14H,2-7,12-13H2,1H3,(H,33,35)

InChIKey

FCTMRPTVPHVTTN-UHFFFAOYSA-N

Compound name

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

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]+	599.12008	213.4
[M+Na]+	621.10202	221.2
[M-H]-	597.10552	216.2
[M+NH4]+	616.14662	213.4
[M+K]+	637.07596	213.7
[M+H-H2O]+	581.11006	200.9
[M+HCOO]-	643.11100	213.2
[M+CH3COO]-	657.12665	254.7
[M+Na-2H]-	619.08747	210.7
[M]+	598.11225	213.9
[M]-	598.11335	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.12008

213.4

[M+Na]+

621.10202

221.2

[M-H]-

597.10552

216.2

[M+NH4]+

616.14662

213.4

[M+K]+

637.07596

213.7

[M+H-H2O]+

581.11006

200.9

[M+HCOO]-

643.11100

213.2

[M+CH3COO]-

657.12665

254.7

[M+Na-2H]-

619.08747

210.7

[M]+

598.11225

213.9

[M]-

598.11335

213.9

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

Nav1.7-in-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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