PubChemLite - Cp-199331 (C26H21F5N2O6S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)NS(=O)(=O)C(F)(F)F)C[C@@H]2COC3=C([C@@H]2O)C=C(C=C3)OCC4=NC5=CC(=C(C=C5S4)F)F

InChI

InChI=1S/C26H21F5N2O6S2/c1-37-21-4-2-15(33-41(35,36)26(29,30)31)7-13(21)6-14-11-39-22-5-3-16(8-17(22)25(14)34)38-12-24-32-20-9-18(27)19(28)10-23(20)40-24/h2-5,7-10,14,25,33-34H,6,11-12H2,1H3/t14-,25-/m1/s1

InChIKey

OFYJBLBCZNRWLC-DLUDVSRJSA-N

Compound name

N-[3-[[(3R,4R)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide

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]+	617.08338	235.4
[M+Na]+	639.06532	244.4
[M-H]-	615.06882	238.2
[M+NH4]+	634.10992	238.4
[M+K]+	655.03926	238.4
[M+H-H2O]+	599.07336	223.8
[M+HCOO]-	661.07430	236.5
[M+CH3COO]-	675.08995	256.1
[M+Na-2H]-	637.05077	237.0
[M]+	616.07555	239.3
[M]-	616.07665	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.08338

235.4

[M+Na]+

639.06532

244.4

[M-H]-

615.06882

238.2

[M+NH4]+

634.10992

238.4

[M+K]+

655.03926

238.4

[M+H-H2O]+

599.07336

223.8

[M+HCOO]-

661.07430

236.5

[M+CH3COO]-

675.08995

256.1

[M+Na-2H]-

637.05077

237.0

[M]+

616.07555

239.3

[M]-

616.07665

239.3

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

Cp-199331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe