PubChemLite - Pmid30107136-compound-example47 (C24H25N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC(=O)C2=NC=C(S2)CN3CCCC[C@H]3C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C24H25N3O3S/c1-16-19(17-8-3-2-4-9-17)10-7-11-20(16)26-22(28)23-25-14-18(31-23)15-27-13-6-5-12-21(27)24(29)30/h2-4,7-11,14,21H,5-6,12-13,15H2,1H3,(H,26,28)(H,29,30)/t21-/m0/s1

InChIKey

UBENHLQYILNMML-NRFANRHFSA-N

Compound name

(2S)-1-[[2-[(2-methyl-3-phenylphenyl)carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid

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]+	436.16893	203.1
[M+Na]+	458.15087	207.0
[M-H]-	434.15437	211.4
[M+NH4]+	453.19547	210.4
[M+K]+	474.12481	200.5
[M+H-H2O]+	418.15891	193.0
[M+HCOO]-	480.15985	214.4
[M+CH3COO]-	494.17550	210.1
[M+Na-2H]-	456.13632	198.8
[M]+	435.16110	201.2
[M]-	435.16220	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.16893

203.1

[M+Na]+

458.15087

207.0

[M-H]-

434.15437

211.4

[M+NH4]+

453.19547

210.4

[M+K]+

474.12481

200.5

[M+H-H2O]+

418.15891

193.0

[M+HCOO]-

480.15985

214.4

[M+CH3COO]-

494.17550

210.1

[M+Na-2H]-

456.13632

198.8

[M]+

435.16110

201.2

[M]-

435.16220

201.2

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

Pmid30107136-compound-example47

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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