PubChemLite - Bdbm4431 (C30H28F2N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28F2N2O4S/c31-25-13-9-21(10-14-25)27-7-3-1-5-23(27)17-33-19-29(35)30(36)20-34(39(33,37)38)18-24-6-2-4-8-28(24)22-11-15-26(32)16-12-22/h1-16,29-30,35-36H,17-20H2/t29-,30-/m0/s1

InChIKey

HTRNCVRVWDPENT-KYJUHHDHSA-N

Compound name

(4S,5S)-2,7-bis[[2-(4-fluorophenyl)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]+	551.18105	235.3
[M+Na]+	573.16299	241.2
[M-H]-	549.16649	243.5
[M+NH4]+	568.20759	237.3
[M+K]+	589.13693	238.1
[M+H-H2O]+	533.17103	221.6
[M+HCOO]-	595.17197	241.8
[M+CH3COO]-	609.18762	239.5
[M+Na-2H]-	571.14844	230.4
[M]+	550.17322	229.9
[M]-	550.17432	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.18105

235.3

[M+Na]+

573.16299

241.2

[M-H]-

549.16649

243.5

[M+NH4]+

568.20759

237.3

[M+K]+

589.13693

238.1

[M+H-H2O]+

533.17103

221.6

[M+HCOO]-

595.17197

241.8

[M+CH3COO]-

609.18762

239.5

[M+Na-2H]-

571.14844

230.4

[M]+

550.17322

229.9

[M]-

550.17432

229.9

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

Bdbm4431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe