PubChemLite - Bradyzide (C32H42N8O5S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)/t28-/m0/s1

InChIKey

ZIBIVIRBYMBEHZ-NDEPHWFRSA-N

Compound name

(2S)-1-[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]pyrrolidine-2-carboxamide

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]+	683.27928	243.5
[M+Na]+	705.26122	235.9
[M-H]-	681.26472	252.9
[M+NH4]+	700.30582	240.2
[M+K]+	721.23516	228.8
[M+H-H2O]+	665.26926	235.8
[M+HCOO]-	727.27020	254.3
[M+CH3COO]-	741.28585	279.4
[M+Na-2H]-	703.24667	249.0
[M]+	682.27145	240.5
[M]-	682.27255	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.27928

243.5

[M+Na]+

705.26122

235.9

[M-H]-

681.26472

252.9

[M+NH4]+

700.30582

240.2

[M+K]+

721.23516

228.8

[M+H-H2O]+

665.26926

235.8

[M+HCOO]-

727.27020

254.3

[M+CH3COO]-

741.28585

279.4

[M+Na-2H]-

703.24667

249.0

[M]+

682.27145

240.5

[M]-

682.27255

240.5

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

Bradyzide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe