PubChemLite - Chembl3526980 (C19H29N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1O)C(C)(C)C)CSC[C@@H](C(=O)O)N)CC2=NCCN2

InChI

InChI=1S/C19H29N3O3S/c1-11-13(8-16-21-5-6-22-16)12(9-26-10-15(20)18(24)25)7-14(17(11)23)19(2,3)4/h7,15,23H,5-6,8-10,20H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1

InChIKey

UGJKRZCZFCWZDE-HNNXBMFYSA-N

Compound name

(2R)-2-amino-3-[[5-tert-butyl-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-hydroxy-3-methylphenyl]methylsulfanyl]propanoic 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]+	380.20024	193.0
[M+Na]+	402.18218	197.4
[M-H]-	378.18568	192.6
[M+NH4]+	397.22678	202.4
[M+K]+	418.15612	191.8
[M+H-H2O]+	362.19022	186.0
[M+HCOO]-	424.19116	200.5
[M+CH3COO]-	438.20681	215.2
[M+Na-2H]-	400.16763	187.3
[M]+	379.19241	192.7
[M]-	379.19351	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.20024

193.0

[M+Na]+

402.18218

197.4

[M-H]-

378.18568

192.6

[M+NH4]+

397.22678

202.4

[M+K]+

418.15612

191.8

[M+H-H2O]+

362.19022

186.0

[M+HCOO]-

424.19116

200.5

[M+CH3COO]-

438.20681

215.2

[M+Na-2H]-

400.16763

187.3

[M]+

379.19241

192.7

[M]-

379.19351

192.7

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

Chembl3526980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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