CID 1151816

Thaumatin

Structural Information

Molecular Formula

C₁₉H₂₉N₃O₃S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CCCCCC3

InChI

InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)

InChIKey

IVPOQXWRUMMORK-UHFFFAOYSA-N

Compound name

N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 307
References: 72
Patents: 379.19296 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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	191.9
[M+Na]+	402.18218	198.5
[M+NH4]+	397.22678	196.8
[M+K]+	418.15612	192.9
[M-H]-	378.18568	194.5
[M+Na-2H]-	400.16763	196.3
[M]+	379.19241	193.7
[M]-	379.19351	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe