PubChemLite - (10r)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8h-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one (C21H18N4OS)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C

InChI

InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

InChIKey

CMWRPDHVGMHLSZ-GFCCVEGCSA-N

Compound name

(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

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]+	375.12740	192.9
[M+Na]+	397.10934	204.0
[M-H]-	373.11284	197.1
[M+NH4]+	392.15394	203.8
[M+K]+	413.08328	198.5
[M+H-H2O]+	357.11738	184.4
[M+HCOO]-	419.11832	201.1
[M+CH3COO]-	433.13397	201.2
[M+Na-2H]-	395.09479	193.8
[M]+	374.11957	191.3
[M]-	374.12067	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.12740

192.9

[M+Na]+

397.10934

204.0

[M-H]-

373.11284

197.1

[M+NH4]+

392.15394

203.8

[M+K]+

413.08328

198.5

[M+H-H2O]+

357.11738

184.4

[M+HCOO]-

419.11832

201.1

[M+CH3COO]-

433.13397

201.2

[M+Na-2H]-

395.09479

193.8

[M]+

374.11957

191.3

[M]-

374.12067

191.3

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

(10r)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8h-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe