PubChemLite - 54022-73-0 (C23H26N2O8S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=N/OCCCS(=O)(=O)O)/C2=NC=CC3=CC(=C(C=C32)OC)OC)OC

InChI

InChI=1S/C23H26N2O8S/c1-29-18-7-6-16(13-19(18)30-2)22(25-33-10-5-11-34(26,27)28)23-17-14-21(32-4)20(31-3)12-15(17)8-9-24-23/h6-9,12-14H,5,10-11H2,1-4H3,(H,26,27,28)/b25-22-

InChIKey

JZTCPOWCFDMBMH-LVWGJNHUSA-N

Compound name

3-[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino]oxypropane-1-sulfonic 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]+	491.14828	213.0
[M+Na]+	513.13022	218.8
[M-H]-	489.13372	218.8
[M+NH4]+	508.17482	219.5
[M+K]+	529.10416	216.7
[M+H-H2O]+	473.13826	202.7
[M+HCOO]-	535.13920	227.6
[M+CH3COO]-	549.15485	239.2
[M+Na-2H]-	511.11567	216.1
[M]+	490.14045	225.4
[M]-	490.14155	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14828

213.0

[M+Na]+

513.13022

218.8

[M-H]-

489.13372

218.8

[M+NH4]+

508.17482

219.5

[M+K]+

529.10416

216.7

[M+H-H2O]+

473.13826

202.7

[M+HCOO]-

535.13920

227.6

[M+CH3COO]-

549.15485

239.2

[M+Na-2H]-

511.11567

216.1

[M]+

490.14045

225.4

[M]-

490.14155

225.4

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

54022-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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