PubChemLite - Pmid25666693-compound-99 (C21H24FN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24FN5O3S/c1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28/h3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30)/t13-,17+/m0/s1

InChIKey

MOYYIRTYGZTKTA-SUMWQHHRSA-N

Compound name

(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-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]+	446.16568	202.8
[M+Na]+	468.14762	210.0
[M-H]-	444.15112	205.0
[M+NH4]+	463.19222	208.4
[M+K]+	484.12156	202.9
[M+H-H2O]+	428.15566	192.7
[M+HCOO]-	490.15660	209.5
[M+CH3COO]-	504.17225	209.1
[M+Na-2H]-	466.13307	199.5
[M]+	445.15785	202.6
[M]-	445.15895	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16568

202.8

[M+Na]+

468.14762

210.0

[M-H]-

444.15112

205.0

[M+NH4]+

463.19222

208.4

[M+K]+

484.12156

202.9

[M+H-H2O]+

428.15566

192.7

[M+HCOO]-

490.15660

209.5

[M+CH3COO]-

504.17225

209.1

[M+Na-2H]-

466.13307

199.5

[M]+

445.15785

202.6

[M]-

445.15895

202.6

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

Pmid25666693-compound-99

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe