PubChemLite - Bn-50726 (C34H48ClN5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)N1CCC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl

InChI

InChI=1S/C34H48ClN5O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44(41,42)39-22-21-28-30(25-39)43-34-32(28)33(27-19-16-17-20-29(27)35)36-24-31-38-37-26(2)40(31)34/h16-17,19-20H,3-15,18,21-25H2,1-2H3

InChIKey

XYNVFDKKFDLTPP-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-14-hexadecylsulfonyl-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene

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]+	658.30108	261.2
[M+Na]+	680.28302	268.1
[M-H]-	656.28652	264.4
[M+NH4]+	675.32762	264.4
[M+K]+	696.25696	262.4
[M+H-H2O]+	640.29106	251.1
[M+HCOO]-	702.29200	258.0
[M+CH3COO]-	716.30765	263.8
[M+Na-2H]-	678.26847	254.4
[M]+	657.29325	270.2
[M]-	657.29435	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.30108

261.2

[M+Na]+

680.28302

268.1

[M-H]-

656.28652

264.4

[M+NH4]+

675.32762

264.4

[M+K]+

696.25696

262.4

[M+H-H2O]+

640.29106

251.1

[M+HCOO]-

702.29200

258.0

[M+CH3COO]-

716.30765

263.8

[M+Na-2H]-

678.26847

254.4

[M]+

657.29325

270.2

[M]-

657.29435

270.2

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

Bn-50726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe