PubChemLite - (3r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid benzyl ester (C19H21N3O6S)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H]1CC2=C(CN1C(=O)OCC3=CC=CC=C3)C=C(C=C2)NS(=O)(=O)O

InChI

InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1

InChIKey

MFDBNNQUDZFSES-KRWDZBQOSA-N

Compound name

[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-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]+	420.12238	192.0
[M+Na]+	442.10432	195.7
[M-H]-	418.10782	195.8
[M+NH4]+	437.14892	200.2
[M+K]+	458.07826	192.2
[M+H-H2O]+	402.11236	183.4
[M+HCOO]-	464.11330	203.9
[M+CH3COO]-	478.12895	223.6
[M+Na-2H]-	440.08977	195.7
[M]+	419.11455	193.3
[M]-	419.11565	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.12238

192.0

[M+Na]+

442.10432

195.7

[M-H]-

418.10782

195.8

[M+NH4]+

437.14892

200.2

[M+K]+

458.07826

192.2

[M+H-H2O]+

402.11236

183.4

[M+HCOO]-

464.11330

203.9

[M+CH3COO]-

478.12895

223.6

[M+Na-2H]-

440.08977

195.7

[M]+

419.11455

193.3

[M]-

419.11565

193.3

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

(3r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe