PubChemLite - Pmid25666693-compound-98 (C20H21F2N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)NC2=NC3=C(S2)C=CC(=C3)F)C4=C(C=C(C=N4)[C@@H](CO)O)F

InChI

InChI=1S/C20H21F2N5O3S/c1-11-9-26(18-14(22)6-12(8-23-18)16(29)10-28)4-5-27(11)20(30)25-19-24-15-7-13(21)2-3-17(15)31-19/h2-3,6-8,11,16,28-29H,4-5,9-10H2,1H3,(H,24,25,30)/t11-,16+/m0/s1

InChIKey

GVENNMJXQHKHOV-MEDUHNTESA-N

Compound name

(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-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]+	450.14061	200.7
[M+Na]+	472.12255	208.5
[M-H]-	448.12605	201.8
[M+NH4]+	467.16715	206.2
[M+K]+	488.09649	201.0
[M+H-H2O]+	432.13059	189.8
[M+HCOO]-	494.13153	206.7
[M+CH3COO]-	508.14718	206.9
[M+Na-2H]-	470.10800	197.4
[M]+	449.13278	199.3
[M]-	449.13388	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14061

200.7

[M+Na]+

472.12255

208.5

[M-H]-

448.12605

201.8

[M+NH4]+

467.16715

206.2

[M+K]+

488.09649

201.0

[M+H-H2O]+

432.13059

189.8

[M+HCOO]-

494.13153

206.7

[M+CH3COO]-

508.14718

206.9

[M+Na-2H]-

470.10800

197.4

[M]+

449.13278

199.3

[M]-

449.13388

199.3

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

Pmid25666693-compound-98

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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