PubChemLite - Gs3333 (C34H38N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@@H]([C@H]([C@H]([C@H](S2(=O)=O)CC3=CC=CC=C3)OCC4=CC(=CC=C4)N)O)O)OCC5=CC(=CC=C5)N

InChI

InChI=1S/C34H38N2O6S/c35-27-15-7-13-25(17-27)21-41-33-29(19-23-9-3-1-4-10-23)43(39,40)30(20-24-11-5-2-6-12-24)34(32(38)31(33)37)42-22-26-14-8-16-28(36)18-26/h1-18,29-34,37-38H,19-22,35-36H2/t29-,30-,31-,32-,33+,34+/m1/s1

InChIKey

JFKIHXVQWVFSNI-FCJVTMLMSA-N

Compound name

(2R,3R,4R,5R,6R,7R)-3,6-bis[(3-aminophenyl)methoxy]-2,7-dibenzyl-1,1-dioxothiepane-4,5-diol

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]+	603.25234	251.9
[M+Na]+	625.23428	252.9
[M-H]-	601.23778	262.8
[M+NH4]+	620.27888	253.0
[M+K]+	641.20822	253.5
[M+H-H2O]+	585.24232	240.7
[M+HCOO]-	647.24326	262.1
[M+CH3COO]-	661.25891	254.8
[M+Na-2H]-	623.21973	246.9
[M]+	602.24451	248.1
[M]-	602.24561	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.25234

251.9

[M+Na]+

625.23428

252.9

[M-H]-

601.23778

262.8

[M+NH4]+

620.27888

253.0

[M+K]+

641.20822

253.5

[M+H-H2O]+

585.24232

240.7

[M+HCOO]-

647.24326

262.1

[M+CH3COO]-

661.25891

254.8

[M+Na-2H]-

623.21973

246.9

[M]+

602.24451

248.1

[M]-

602.24561

248.1

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

Gs3333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe