PubChemLite - Alanine, n-[[3-chloro-4-[[[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-methyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]sulfonyl]-, ethyl ester (C27H30ClF2N5O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C4CCCCC4=C(C=C3)C)C(F)F)Cl

InChI

InChI=1S/C27H30ClF2N5O5S2/c1-4-40-26(37)16(3)34-42(38,39)17-10-11-21(20(28)13-17)31-23(36)14-41-27-33-32-25(24(29)30)35(27)22-12-9-15(2)18-7-5-6-8-19(18)22/h9-13,16,24,34H,4-8,14H2,1-3H3,(H,31,36)

InChIKey

FFSLOVOTIJMMFA-UHFFFAOYSA-N

Compound name

ethyl 2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]propanoate

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]+	642.14178	237.4
[M+Na]+	664.12372	241.0
[M-H]-	640.12722	240.6
[M+NH4]+	659.16832	237.9
[M+K]+	680.09766	234.8
[M+H-H2O]+	624.13176	228.3
[M+HCOO]-	686.13270	234.3
[M+CH3COO]-	700.14835	264.8
[M+Na-2H]-	662.10917	234.2
[M]+	641.13395	243.1
[M]-	641.13505	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.14178

237.4

[M+Na]+

664.12372

241.0

[M-H]-

640.12722

240.6

[M+NH4]+

659.16832

237.9

[M+K]+

680.09766

234.8

[M+H-H2O]+

624.13176

228.3

[M+HCOO]-

686.13270

234.3

[M+CH3COO]-

700.14835

264.8

[M+Na-2H]-

662.10917

234.2

[M]+

641.13395

243.1

[M]-

641.13505

243.1

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

Alanine, n-[[3-chloro-4-[[[[5-(difluoromethyl)-4-(5,6,7,8-tetrahydro-4-methyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]sulfonyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe