75715-83-2 (C20H20N2OS)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@](N2[C@H]3CCC4=CC=CC=C4[C@@H]3N=C2S1)(C5=CC=CC=C5)O

InChI

InChI=1S/C20H20N2OS/c1-13-20(23,15-8-3-2-4-9-15)22-17-12-11-14-7-5-6-10-16(14)18(17)21-19(22)24-13/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+,20-/m1/s1

InChIKey

GASCQHZZZZWUTG-VYVMZURQSA-N

Compound name

(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol

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]+	337.136916	178.3
[M+Na]+	359.118858	188.3
[M-H]-	335.122364	184.3
[M+NH4]+	354.163463	198.3
[M+K]+	375.092798	181.6
[M+H-H2O]+	319.126900	171.4
[M+HCOO]-	381.127841	189.1
[M+CH3COO]-	395.143491	188.9
[M+Na-2H]-	357.104306	178.7
[M]+	336.12909142	179.0
[M]-	336.13018858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.136916

178.3

[M+Na]+

359.118858

188.3

[M-H]-

335.122364

184.3

[M+NH4]+

354.163463

198.3

[M+K]+

375.092798

181.6

[M+H-H2O]+

319.126900

171.4

[M+HCOO]-

381.127841

189.1

[M+CH3COO]-

395.143491

188.9

[M+Na-2H]-

357.104306

178.7

[M]+

336.12909142

179.0

[M]-

336.13018858

179.0

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

75715-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe