PubChemLite - Sb-674042 (C24H21FN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3CCC[C@H]3CC4=NN=C(O4)C5=CC=CC=C5

InChI

InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1

InChIKey

HYBZWVLPALMACV-KRWDZBQOSA-N

Compound name

[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone

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]+	449.14421	203.1
[M+Na]+	471.12615	213.5
[M-H]-	447.12965	215.9
[M+NH4]+	466.17075	211.6
[M+K]+	487.10009	208.1
[M+H-H2O]+	431.13419	193.6
[M+HCOO]-	493.13513	217.4
[M+CH3COO]-	507.15078	212.9
[M+Na-2H]-	469.11160	195.1
[M]+	448.13638	207.2
[M]-	448.13748	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14421

203.1

[M+Na]+

471.12615

213.5

[M-H]-

447.12965

215.9

[M+NH4]+

466.17075

211.6

[M+K]+

487.10009

208.1

[M+H-H2O]+

431.13419

193.6

[M+HCOO]-

493.13513

217.4

[M+CH3COO]-

507.15078

212.9

[M+Na-2H]-

469.11160

195.1

[M]+

448.13638

207.2

[M]-

448.13748

207.2

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

Sb-674042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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