PubChemLite - Bms-196085 (C24H26F2N2O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=C(C=CC(=C1)[C@H](CN[C@H](CC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)F)O)O

InChI

InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1

InChIKey

XWLVOJZVWRCRMD-OFNKIYASSA-N

Compound name

N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

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]+	493.16033	209.5
[M+Na]+	515.14227	216.7
[M+NH4]+	510.18687	212.2
[M+K]+	531.11621	211.1
[M-H]-	491.14577	210.2
[M+Na-2H]-	513.12772	214.9
[M]+	492.15250	210.7
[M]-	492.15360	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16033

209.5

[M+Na]+

515.14227

216.7

[M+NH4]+

510.18687

212.2

[M+K]+

531.11621

211.1

[M-H]-

491.14577

210.2

[M+Na-2H]-

513.12772

214.9

[M]+

492.15250

210.7

[M]-

492.15360

210.7

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

Bms-196085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe