PubChemLite - L-161,982 (C32H29F3N4O4S2)

Structural Information

Molecular Formula

SMILES

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)

InChIKey

MMDNKTXNUZFVKD-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-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]+	655.16548	253.5
[M+Na]+	677.14742	262.6
[M-H]-	653.15092	263.3
[M+NH4]+	672.19202	254.3
[M+K]+	693.12136	253.5
[M+H-H2O]+	637.15546	242.0
[M+HCOO]-	699.15640	260.4
[M+CH3COO]-	713.17205	262.7
[M+Na-2H]-	675.13287	248.9
[M]+	654.15765	259.0
[M]-	654.15875	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.16548

253.5

[M+Na]+

677.14742

262.6

[M-H]-

653.15092

263.3

[M+NH4]+

672.19202

254.3

[M+K]+

693.12136

253.5

[M+H-H2O]+

637.15546

242.0

[M+HCOO]-

699.15640

260.4

[M+CH3COO]-

713.17205

262.7

[M+Na-2H]-

675.13287

248.9

[M]+

654.15765

259.0

[M]-

654.15875

259.0

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

L-161,982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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