PubChemLite - Petesicatib (C25H23F6N5O4S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F

InChI

InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1

InChIKey

KXAAIORSMACJSI-AEFFLSMTSA-N

Compound name

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-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]+	604.14478	191.4
[M+Na]+	626.12672	193.3
[M+NH4]+	621.17132	190.9
[M+K]+	642.10066	192.0
[M-H]-	602.13022	189.5
[M+Na-2H]-	624.11217	194.3
[M]+	603.13695	191.6
[M]-	603.13805	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.14478

191.4

[M+Na]+

626.12672

193.3

[M+NH4]+

621.17132

190.9

[M+K]+

642.10066

192.0

[M-H]-

602.13022

189.5

[M+Na-2H]-

624.11217

194.3

[M]+

603.13695

191.6

[M]-

603.13805

191.6

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

Petesicatib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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