PubChemLite - Abt-518 (C21H22F3NO8S)

Structural Information

Molecular Formula

SMILES

CC1(OC[C@@H](O1)[C@@H](CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)N(C=O)O)C

InChI

InChI=1S/C21H22F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18-,19-/m1/s1

InChIKey

IVPPTWCRAFCOFJ-RTBURBONSA-N

Compound name

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]-N-hydroxyformamide

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]+	506.10912	208.9
[M+Na]+	528.09106	214.1
[M-H]-	504.09456	215.8
[M+NH4]+	523.13566	215.9
[M+K]+	544.06500	215.1
[M+H-H2O]+	488.09910	200.0
[M+HCOO]-	550.10004	218.6
[M+CH3COO]-	564.11569	236.3
[M+Na-2H]-	526.07651	211.6
[M]+	505.10129	214.1
[M]-	505.10239	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10912

208.9

[M+Na]+

528.09106

214.1

[M-H]-

504.09456

215.8

[M+NH4]+

523.13566

215.9

[M+K]+

544.06500

215.1

[M+H-H2O]+

488.09910

200.0

[M+HCOO]-

550.10004

218.6

[M+CH3COO]-

564.11569

236.3

[M+Na-2H]-

526.07651

211.6

[M]+

505.10129

214.1

[M]-

505.10239

214.1

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

Abt-518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe