CID 6914659

{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

Structural Information

Molecular Formula

C₁₉H₂₁NO₇S

SMILES

COC(=O)C(CC1=CC=CC=C1)(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)OC

InChI

InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)

InChIKey

SUACYXRSGYYBGT-UHFFFAOYSA-N

Compound name

[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 407.10388 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]+	408.111156	192.2
[M+Na]+	430.093098	195.9
[M-H]-	406.096604	196.8
[M+NH4]+	425.137703	201.3
[M+K]+	446.067038	193.5
[M+H-H2O]+	390.101140	184.0
[M+HCOO]-	452.102081	206.2
[M+CH3COO]-	466.117731	217.2
[M+Na-2H]-	428.078546	195.6
[M]+	407.10333142	197.6
[M]-	407.10442858	197.6

Literature stripe

literature stripe

Patent stripe

patents stripe