PubChemLite - Schembl5927667 (C29H39BrClN7O5S2)

Structural Information

Molecular Formula

SMILES

C1CNCCN(C1)S(=O)(=O)C2=CC(=C(N=C2)N3CCC(CC3)CCCC4CCN(CC4)S(=O)(=O)C5=C(C=CC6=NON=C65)Cl)Br

InChI

InChI=1S/C29H39BrClN7O5S2/c30-24-19-23(44(39,40)37-13-2-11-32-12-18-37)20-33-29(24)36-14-7-21(8-15-36)3-1-4-22-9-16-38(17-10-22)45(41,42)28-25(31)5-6-26-27(28)35-43-34-26/h5-6,19-22,32H,1-4,7-18H2

InChIKey

DKRHQKBHXLABTE-UHFFFAOYSA-N

Compound name

4-[4-[3-[1-[3-bromo-5-(1,4-diazepan-1-ylsulfonyl)pyridin-2-yl]piperidin-4-yl]propyl]piperidin-1-yl]sulfonyl-5-chloro-2,1,3-benzoxadiazole

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]+	744.13988	232.4
[M+Na]+	766.12182	238.2
[M-H]-	742.12532	240.4
[M+NH4]+	761.16642	227.9
[M+K]+	782.09576	231.4
[M+H-H2O]+	726.12986	228.0
[M+HCOO]-	788.13080	221.4
[M+CH3COO]-	802.14645	235.3
[M+Na-2H]-	764.10727	231.8
[M]+	743.13205	244.4
[M]-	743.13315	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.13988

232.4

[M+Na]+

766.12182

238.2

[M-H]-

742.12532

240.4

[M+NH4]+

761.16642

227.9

[M+K]+

782.09576

231.4

[M+H-H2O]+

726.12986

228.0

[M+HCOO]-

788.13080

221.4

[M+CH3COO]-

802.14645

235.3

[M+Na-2H]-

764.10727

231.8

[M]+

743.13205

244.4

[M]-

743.13315

244.4

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

Schembl5927667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe