PubChemLite - Bdbm4432 (C32H28F6N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H28F6N2O4S/c33-31(34,35)25-11-5-9-21(15-25)27-13-3-1-7-23(27)17-39-19-29(41)30(42)20-40(45(39,43)44)18-24-8-2-4-14-28(24)22-10-6-12-26(16-22)32(36,37)38/h1-16,29-30,41-42H,17-20H2/t29-,30-/m0/s1

InChIKey

NMTXWYBZWPLOBF-KYJUHHDHSA-N

Compound name

(4S,5S)-1,1-dioxo-2,7-bis[[2-[3-(trifluoromethyl)phenyl]phenyl]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]+	651.17468	248.1
[M+Na]+	673.15662	253.9
[M-H]-	649.16012	251.4
[M+NH4]+	668.20122	246.5
[M+K]+	689.13056	250.9
[M+H-H2O]+	633.16466	231.9
[M+HCOO]-	695.16560	247.4
[M+CH3COO]-	709.18125	256.5
[M+Na-2H]-	671.14207	243.7
[M]+	650.16685	238.8
[M]-	650.16795	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.17468

248.1

[M+Na]+

673.15662

253.9

[M-H]-

649.16012

251.4

[M+NH4]+

668.20122

246.5

[M+K]+

689.13056

250.9

[M+H-H2O]+

633.16466

231.9

[M+HCOO]-

695.16560

247.4

[M+CH3COO]-

709.18125

256.5

[M+Na-2H]-

671.14207

243.7

[M]+

650.16685

238.8

[M]-

650.16795

238.8

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

Bdbm4432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe