PubChemLite - Bdbm4436 (C30H28N4O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28N4O8S/c35-29-19-31(17-23-7-1-3-13-27(23)21-9-5-11-25(15-21)33(37)38)43(41,42)32(20-30(29)36)18-24-8-2-4-14-28(24)22-10-6-12-26(16-22)34(39)40/h1-16,29-30,35-36H,17-20H2/t29-,30-/m0/s1

InChIKey

CDHLAWHTOGWIKD-KYJUHHDHSA-N

Compound name

(4S,5S)-2,7-bis[[2-(3-nitrophenyl)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]+	605.17008	250.6
[M+Na]+	627.15202	248.7
[M-H]-	603.15552	260.0
[M+NH4]+	622.19662	247.1
[M+K]+	643.12596	241.6
[M+H-H2O]+	587.16006	244.4
[M+HCOO]-	649.16100	258.9
[M+CH3COO]-	663.17665	239.6
[M+Na-2H]-	625.13747	252.6
[M]+	604.16225	242.2
[M]-	604.16335	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.17008

250.6

[M+Na]+

627.15202

248.7

[M-H]-

603.15552

260.0

[M+NH4]+

622.19662

247.1

[M+K]+

643.12596

241.6

[M+H-H2O]+

587.16006

244.4

[M+HCOO]-

649.16100

258.9

[M+CH3COO]-

663.17665

239.6

[M+Na-2H]-

625.13747

252.6

[M]+

604.16225

242.2

[M]-

604.16335

242.2

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

Bdbm4436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe