PubChemLite - Xr-510 (C39H48FN5O6S)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCC(C)C)F)C(=O)CCN(C4=CN=CC=C4)C(=O)CCC)CC

InChI

InChI=1S/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)

InChIKey

QBFKQSDMKSSMRE-UHFFFAOYSA-N

Compound name

3-methylbutyl N-[2-[4-[[5-[3-[butanoyl(pyridin-3-yl)amino]propanoyl]-4-ethyl-2-propylimidazol-1-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]+	734.33821	276.0
[M+Na]+	756.32015	275.5
[M-H]-	732.32365	283.7
[M+NH4]+	751.36475	270.2
[M+K]+	772.29409	271.0
[M+H-H2O]+	716.32819	262.4
[M+HCOO]-	778.32913	283.9
[M+CH3COO]-	792.34478	290.0
[M+Na-2H]-	754.30560	268.1
[M]+	733.33038	285.2
[M]-	733.33148	285.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.33821

276.0

[M+Na]+

756.32015

275.5

[M-H]-

732.32365

283.7

[M+NH4]+

751.36475

270.2

[M+K]+

772.29409

271.0

[M+H-H2O]+

716.32819

262.4

[M+HCOO]-

778.32913

283.9

[M+CH3COO]-

792.34478

290.0

[M+Na-2H]-

754.30560

268.1

[M]+

733.33038

285.2

[M]-

733.33148

285.2

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

Xr-510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe