PubChemLite - Nsc675984 (C21H20N4O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCNC(=O)C2=CN3C(=N2)C=CC4=C3C(=O)C5=CC=CC=C5S4

InChI

InChI=1S/C21H20N4O3S/c26-20-14-3-1-2-4-16(14)29-17-5-6-18-23-15(13-25(18)19(17)20)21(27)22-7-8-24-9-11-28-12-10-24/h1-6,13H,7-12H2,(H,22,27)

InChIKey

OANFPOKXGACZOV-UHFFFAOYSA-N

Compound name

N-(2-morpholin-4-ylethyl)-9-oxo-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide

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]+	409.13288	190.8
[M+Na]+	431.11482	200.3
[M-H]-	407.11832	197.1
[M+NH4]+	426.15942	201.0
[M+K]+	447.08876	194.8
[M+H-H2O]+	391.12286	181.4
[M+HCOO]-	453.12380	202.7
[M+CH3COO]-	467.13945	200.0
[M+Na-2H]-	429.10027	195.6
[M]+	408.12505	195.5
[M]-	408.12615	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.13288

190.8

[M+Na]+

431.11482

200.3

[M-H]-

407.11832

197.1

[M+NH4]+

426.15942

201.0

[M+K]+

447.08876

194.8

[M+H-H2O]+

391.12286

181.4

[M+HCOO]-

453.12380

202.7

[M+CH3COO]-

467.13945

200.0

[M+Na-2H]-

429.10027

195.6

[M]+

408.12505

195.5

[M]-

408.12615

195.5

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

Nsc675984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe