PubChemLite - 3-(cyclopropylphenylmethyl)-4-hydroxy-6-({[3-({[5-(trifluoromethyl)(2-pyridyl)]sulfonyl}amino)phenyl]methyl}propyl)pyran-2-one (C31H29F3N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C31H29F3N2O5S/c1-2-20(26-17-25(37)29(30(38)41-26)28(22-11-12-22)21-8-4-3-5-9-21)15-19-7-6-10-24(16-19)36-42(39,40)27-14-13-23(18-35-27)31(32,33)34/h3-10,13-14,16-18,20,22,28,36-37H,2,11-12,15H2,1H3

InChIKey

KSMMSKKTLZJPDQ-UHFFFAOYSA-N

Compound name

N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

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]+	599.18218	224.3
[M+Na]+	621.16412	230.0
[M-H]-	597.16762	233.1
[M+NH4]+	616.20872	218.7
[M+K]+	637.13806	224.2
[M+H-H2O]+	581.17216	211.2
[M+HCOO]-	643.17310	232.3
[M+CH3COO]-	657.18875	255.9
[M+Na-2H]-	619.14957	224.6
[M]+	598.17435	227.0
[M]-	598.17545	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.18218

224.3

[M+Na]+

621.16412

230.0

[M-H]-

597.16762

233.1

[M+NH4]+

616.20872

218.7

[M+K]+

637.13806

224.2

[M+H-H2O]+

581.17216

211.2

[M+HCOO]-

643.17310

232.3

[M+CH3COO]-

657.18875

255.9

[M+Na-2H]-

619.14957

224.6

[M]+

598.17435

227.0

[M]-

598.17545

227.0

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

3-(cyclopropylphenylmethyl)-4-hydroxy-6-({[3-({[5-(trifluoromethyl)(2-pyridyl)]sulfonyl}amino)phenyl]methyl}propyl)pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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