PubChemLite - Nelutroctiv (C24H22F5N3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CN=CC(=C1)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C(=O)N[C@H](C4CC4)C5=CC(=C(C=C5F)C(F)(F)F)F

InChI

InChI=1S/C24H22F5N3O4S/c1-37(35,36)14-4-13(9-30-10-14)23(34)32-19-5-12(19)6-20(32)22(33)31-21(11-2-3-11)15-7-18(26)16(8-17(15)25)24(27,28)29/h4,7-12,19-21H,2-3,5-6H2,1H3,(H,31,33)/t12-,19-,20-,21-/m1/s1

InChIKey

BDIJXTIDFAIBQF-OOCUOIDPSA-N

Compound name

(1R,3R,5R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

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]+	544.13238	201.7
[M+Na]+	566.11432	207.4
[M-H]-	542.11782	205.0
[M+NH4]+	561.15892	197.5
[M+K]+	582.08826	200.3
[M+H-H2O]+	526.12236	192.8
[M+HCOO]-	588.12330	205.3
[M+CH3COO]-	602.13895	248.7
[M+Na-2H]-	564.09977	196.9
[M]+	543.12455	203.4
[M]-	543.12565	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.13238

201.7

[M+Na]+

566.11432

207.4

[M-H]-

542.11782

205.0

[M+NH4]+

561.15892

197.5

[M+K]+

582.08826

200.3

[M+H-H2O]+

526.12236

192.8

[M+HCOO]-

588.12330

205.3

[M+CH3COO]-

602.13895

248.7

[M+Na-2H]-

564.09977

196.9

[M]+

543.12455

203.4

[M]-

543.12565

203.4

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

Nelutroctiv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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