PubChemLite - Chembl461430 (C28H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=CS2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CS7

InChI

InChI=1S/C28H27N3O2S2/c1-30-16-18(15-19-7-5-13-34-19)25(32)27(17-30)24(23-11-6-14-35-23)22-10-4-12-31(22)28(27)20-8-2-3-9-21(20)29-26(28)33/h2-3,5-9,11,13-15,22,24H,4,10,12,16-17H2,1H3,(H,29,33)/b18-15+/t22-,24+,27-,28-/m0/s1

InChIKey

HRLIWICWYOLOKI-KGMUTJDBSA-N

Compound name

None

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]+	502.16176	219.8
[M+Na]+	524.14370	231.8
[M-H]-	500.14720	233.1
[M+NH4]+	519.18830	239.4
[M+K]+	540.11764	225.7
[M+H-H2O]+	484.15174	218.0
[M+HCOO]-	546.15268	227.3
[M+CH3COO]-	560.16833	229.0
[M+Na-2H]-	522.12915	209.5
[M]+	501.15393	222.4
[M]-	501.15503	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16176

219.8

[M+Na]+

524.14370

231.8

[M-H]-

500.14720

233.1

[M+NH4]+

519.18830

239.4

[M+K]+

540.11764

225.7

[M+H-H2O]+

484.15174

218.0

[M+HCOO]-

546.15268

227.3

[M+CH3COO]-

560.16833

229.0

[M+Na-2H]-

522.12915

209.5

[M]+

501.15393

222.4

[M]-

501.15503

222.4

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

Chembl461430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe