PubChemLite - Bdbm4437 (C34H38N2O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H38N2O8S/c1-41-31-15-13-23(17-33(31)43-3)27-11-7-5-9-25(27)19-35-21-29(37)30(38)22-36(45(35,39)40)20-26-10-6-8-12-28(26)24-14-16-32(42-2)34(18-24)44-4/h5-18,29-30,37-38H,19-22H2,1-4H3/t29-,30-/m0/s1

InChIKey

PRNPIEGFEZWUHN-KYJUHHDHSA-N

Compound name

(4S,5S)-2,7-bis[[2-(3,4-dimethoxyphenyl)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]+	635.24214	256.3
[M+Na]+	657.22408	259.6
[M-H]-	633.22758	266.8
[M+NH4]+	652.26868	254.8
[M+K]+	673.19802	261.7
[M+H-H2O]+	617.23212	243.1
[M+HCOO]-	679.23306	263.6
[M+CH3COO]-	693.24871	258.9
[M+Na-2H]-	655.20953	251.0
[M]+	634.23431	259.3
[M]-	634.23541	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.24214

256.3

[M+Na]+

657.22408

259.6

[M-H]-

633.22758

266.8

[M+NH4]+

652.26868

254.8

[M+K]+

673.19802

261.7

[M+H-H2O]+

617.23212

243.1

[M+HCOO]-

679.23306

263.6

[M+CH3COO]-

693.24871

258.9

[M+Na-2H]-

655.20953

251.0

[M]+

634.23431

259.3

[M]-

634.23541

259.3

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

Bdbm4437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe