PubChemLite - Chembl338027 (C33H37BrFN5O6S)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)NC1=CC(=C(C=C1)Br)N2C(=O)N(C(=N2)CC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

InChI

InChI=1S/C33H37BrFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)

InChIKey

TVHACRDUPFKWBO-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[4-[[1-[2-bromo-5-(pentanoylamino)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

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]+	730.17048	253.9
[M+Na]+	752.15242	260.5
[M-H]-	728.15592	264.1
[M+NH4]+	747.19702	253.4
[M+K]+	768.12636	248.1
[M+H-H2O]+	712.16046	248.3
[M+HCOO]-	774.16140	261.9
[M+CH3COO]-	788.17705	275.6
[M+Na-2H]-	750.13787	252.5
[M]+	729.16265	278.6
[M]-	729.16375	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.17048

253.9

[M+Na]+

752.15242

260.5

[M-H]-

728.15592

264.1

[M+NH4]+

747.19702

253.4

[M+K]+

768.12636

248.1

[M+H-H2O]+

712.16046

248.3

[M+HCOO]-

774.16140

261.9

[M+CH3COO]-

788.17705

275.6

[M+Na-2H]-

750.13787

252.5

[M]+

729.16265

278.6

[M]-

729.16375

278.6

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

Chembl338027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe