PubChemLite - 6-(4-(2-(4-trifluoromethylbenzenesulphonylamino)ethyl)phenyl)-6-(3-pyridyl)-hex-5-enoic acid (C26H25F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)/C(=C\CCCC(=O)O)/C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C26H25F3N2O4S/c27-26(28,29)22-11-13-23(14-12-22)36(34,35)31-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(32)33)21-4-3-16-30-18-21/h3-5,7-14,16,18,31H,1-2,6,15,17H2,(H,32,33)/b24-5-

InChIKey

KVNYICIYEISPHS-ZRJGMHBZSA-N

Compound name

(Z)-6-pyridin-3-yl-6-[4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]hex-5-enoic acid

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]+	519.15602	220.1
[M+Na]+	541.13796	223.8
[M-H]-	517.14146	221.9
[M+NH4]+	536.18256	223.1
[M+K]+	557.11190	215.9
[M+H-H2O]+	501.14600	207.1
[M+HCOO]-	563.14694	228.0
[M+CH3COO]-	577.16259	238.9
[M+Na-2H]-	539.12341	219.9
[M]+	518.14819	218.7
[M]-	518.14929	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.15602

220.1

[M+Na]+

541.13796

223.8

[M-H]-

517.14146

221.9

[M+NH4]+

536.18256

223.1

[M+K]+

557.11190

215.9

[M+H-H2O]+

501.14600

207.1

[M+HCOO]-

563.14694

228.0

[M+CH3COO]-

577.16259

238.9

[M+Na-2H]-

539.12341

219.9

[M]+

518.14819

218.7

[M]-

518.14929

218.7

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

6-(4-(2-(4-trifluoromethylbenzenesulphonylamino)ethyl)phenyl)-6-(3-pyridyl)-hex-5-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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