PubChemLite - Bdbm4433 (C32H34N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=C(C=C5)OC)O)O

InChI

InChI=1S/C32H34N2O6S/c1-39-27-15-11-23(12-16-27)29-9-5-3-7-25(29)19-33-21-31(35)32(36)22-34(41(33,37)38)20-26-8-4-6-10-30(26)24-13-17-28(40-2)18-14-24/h3-18,31-32,35-36H,19-22H2,1-2H3/t31-,32-/m0/s1

InChIKey

QLQUUARTTYIVHB-ACHIHNKUSA-N

Compound name

(4S,5S)-2,7-bis[[2-(4-methoxyphenyl)phenyl]methyl]-1,1-dioxo-1,2,7-thiadiazepane-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]+	575.22103	244.7
[M+Na]+	597.20297	248.5
[M-H]-	573.20647	255.0
[M+NH4]+	592.24757	245.4
[M+K]+	613.17691	248.1
[M+H-H2O]+	557.21101	231.9
[M+HCOO]-	619.21195	252.6
[M+CH3COO]-	633.22760	248.6
[M+Na-2H]-	595.18842	240.4
[M]+	574.21320	243.8
[M]-	574.21430	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.22103

244.7

[M+Na]+

597.20297

248.5

[M-H]-

573.20647

255.0

[M+NH4]+

592.24757

245.4

[M+K]+

613.17691

248.1

[M+H-H2O]+

557.21101

231.9

[M+HCOO]-

619.21195

252.6

[M+CH3COO]-

633.22760

248.6

[M+Na-2H]-

595.18842

240.4

[M]+

574.21320

243.8

[M]-

574.21430

243.8

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

Bdbm4433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe