PubChemLite - 2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]-3-methyl-butanoic acid (C27H30ClF2N5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NC(C(C)C)C(=O)O)Cl)C(F)F

InChI

InChI=1S/C27H30ClF2N5O5S2/c1-14(2)23(26(37)38)34-42(39,40)16-9-10-20(19(28)12-16)31-22(36)13-41-27-33-32-25(24(29)30)35(27)21-11-8-15(3)17-6-4-5-7-18(17)21/h8-12,14,23-24,34H,4-7,13H2,1-3H3,(H,31,36)(H,37,38)

InChIKey

LEDXOONMJZCMFG-UHFFFAOYSA-N

Compound name

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]-3-methylbutanoic 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]+	642.14178	233.6
[M+Na]+	664.12372	236.3
[M-H]-	640.12722	235.6
[M+NH4]+	659.16832	233.4
[M+K]+	680.09766	230.3
[M+H-H2O]+	624.13176	225.4
[M+HCOO]-	686.13270	228.2
[M+CH3COO]-	700.14835	264.5
[M+Na-2H]-	662.10917	230.0
[M]+	641.13395	237.4
[M]-	641.13505	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.14178

233.6

[M+Na]+

664.12372

236.3

[M-H]-

640.12722

235.6

[M+NH4]+

659.16832

233.4

[M+K]+

680.09766

230.3

[M+H-H2O]+

624.13176

225.4

[M+HCOO]-

686.13270

228.2

[M+CH3COO]-

700.14835

264.5

[M+Na-2H]-

662.10917

230.0

[M]+

641.13395

237.4

[M]-

641.13505

237.4

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

2-[[3-chloro-4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfonylamino]-3-methyl-butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe