PubChemLite - Bdbm4426 (C30H30N2O4S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2C3=CC=CC=C3)CC4=CC=CC=C4C5=CC=CC=C5)O)O

InChI

InChI=1S/C30H30N2O4S/c33-29-21-31(19-25-15-7-9-17-27(25)23-11-3-1-4-12-23)37(35,36)32(22-30(29)34)20-26-16-8-10-18-28(26)24-13-5-2-6-14-24/h1-18,29-30,33-34H,19-22H2/t29-,30-/m0/s1

InChIKey

ZNAJVYHKAJWHTF-KYJUHHDHSA-N

Compound name

(4S,5S)-1,1-dioxo-2,7-bis[(2-phenylphenyl)methyl]-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]+	515.19988	232.2
[M+Na]+	537.18182	236.4
[M-H]-	513.18532	242.2
[M+NH4]+	532.22642	235.1
[M+K]+	553.15576	233.7
[M+H-H2O]+	497.18986	220.0
[M+HCOO]-	559.19080	240.6
[M+CH3COO]-	573.20645	236.7
[M+Na-2H]-	535.16727	229.3
[M]+	514.19205	227.4
[M]-	514.19315	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19988

232.2

[M+Na]+

537.18182

236.4

[M-H]-

513.18532

242.2

[M+NH4]+

532.22642

235.1

[M+K]+

553.15576

233.7

[M+H-H2O]+

497.18986

220.0

[M+HCOO]-

559.19080

240.6

[M+CH3COO]-

573.20645

236.7

[M+Na-2H]-

535.16727

229.3

[M]+

514.19205

227.4

[M]-

514.19315

227.4

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

Bdbm4426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe