PubChemLite - 1513828-41-5 (C21H28FN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C2)(C3)C(=O)N)NS(=O)(=O)C4=CC=CC=C4F

InChI

InChI=1S/C21H28FN3O4S/c1-20(2,25-30(28,29)16-6-4-3-5-15(16)22)19(27)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)26/h3-6,12-14,17,25H,7-11H2,1-2H3,(H2,23,26)(H,24,27)/t12?,13-,14+,17?,21?

InChIKey

UBAPBKDXKUTATP-XFVFRGDESA-N

Compound name

(3S,5R)-4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

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]+	438.18575	197.1
[M+Na]+	460.16769	195.5
[M-H]-	436.17119	190.8
[M+NH4]+	455.21229	211.9
[M+K]+	476.14163	193.9
[M+H-H2O]+	420.17573	191.0
[M+HCOO]-	482.17667	195.0
[M+CH3COO]-	496.19232	239.9
[M+Na-2H]-	458.15314	208.0
[M]+	437.17792	198.2
[M]-	437.17902	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18575

197.1

[M+Na]+

460.16769

195.5

[M-H]-

436.17119

190.8

[M+NH4]+

455.21229

211.9

[M+K]+

476.14163

193.9

[M+H-H2O]+

420.17573

191.0

[M+HCOO]-

482.17667

195.0

[M+CH3COO]-

496.19232

239.9

[M+Na-2H]-

458.15314

208.0

[M]+

437.17792

198.2

[M]-

437.17902

198.2

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

1513828-41-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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