PubChemLite - [(3r)-3-(methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid (C16H23N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2=C(C[C@@H]1C(=O)NC)C=CC(=C2)NS(=O)(=O)O

InChI

InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1

InChIKey

PPSSYXOFPICMQD-CYBMUJFWSA-N

Compound name

[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic 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]+	386.13805	185.1
[M+Na]+	408.11999	189.2
[M-H]-	384.12349	186.0
[M+NH4]+	403.16459	195.4
[M+K]+	424.09393	187.3
[M+H-H2O]+	368.12803	178.6
[M+HCOO]-	430.12897	195.0
[M+CH3COO]-	444.14462	218.3
[M+Na-2H]-	406.10544	188.8
[M]+	385.13022	187.3
[M]-	385.13132	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.13805

185.1

[M+Na]+

408.11999

189.2

[M-H]-

384.12349

186.0

[M+NH4]+

403.16459

195.4

[M+K]+

424.09393

187.3

[M+H-H2O]+

368.12803

178.6

[M+HCOO]-

430.12897

195.0

[M+CH3COO]-

444.14462

218.3

[M+Na-2H]-

406.10544

188.8

[M]+

385.13022

187.3

[M]-

385.13132

187.3

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

[(3r)-3-(methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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