PubChemLite - Sodium erysothiopinate (C19H21NO7S)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1CC23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)CC(=O)O)O)C=C1

InChI

InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19?/m0/s1

InChIKey

FESQVDOEHMLQJE-KTQQKIMGSA-N

Compound name

2-[[(2R)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic 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]+	408.11116	190.5
[M+Na]+	430.09310	196.8
[M-H]-	406.09660	192.6
[M+NH4]+	425.13770	205.0
[M+K]+	446.06704	193.9
[M+H-H2O]+	390.10114	185.1
[M+HCOO]-	452.10208	197.5
[M+CH3COO]-	466.11773	215.4
[M+Na-2H]-	428.07855	194.5
[M]+	407.10333	195.3
[M]-	407.10443	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.11116

190.5

[M+Na]+

430.09310

196.8

[M-H]-

406.09660

192.6

[M+NH4]+

425.13770

205.0

[M+K]+

446.06704

193.9

[M+H-H2O]+

390.10114

185.1

[M+HCOO]-

452.10208

197.5

[M+CH3COO]-

466.11773

215.4

[M+Na-2H]-

428.07855

194.5

[M]+

407.10333

195.3

[M]-

407.10443

195.3

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

Sodium erysothiopinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe