PubChemLite - Nsc675985 (C21H20N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCNC(=O)C2=CN3C(=N2)C=CC4=C3C(=O)C5=CC=CC=C5S4

InChI

InChI=1S/C21H20N4O2S/c26-20-14-5-1-2-6-16(14)28-17-7-8-18-23-15(13-25(18)19(17)20)21(27)22-9-12-24-10-3-4-11-24/h1-2,5-8,13H,3-4,9-12H2,(H,22,27)

InChIKey

ALVQMLUYWKLULI-UHFFFAOYSA-N

Compound name

9-oxo-N-(2-pyrrolidin-1-ylethyl)-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]+	393.13798	189.4
[M+Na]+	415.11992	200.1
[M-H]-	391.12342	196.2
[M+NH4]+	410.16452	204.0
[M+K]+	431.09386	193.3
[M+H-H2O]+	375.12796	181.5
[M+HCOO]-	437.12890	204.5
[M+CH3COO]-	451.14455	199.7
[M+Na-2H]-	413.10537	191.5
[M]+	392.13015	195.0
[M]-	392.13125	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13798

189.4

[M+Na]+

415.11992

200.1

[M-H]-

391.12342

196.2

[M+NH4]+

410.16452

204.0

[M+K]+

431.09386

193.3

[M+H-H2O]+

375.12796

181.5

[M+HCOO]-

437.12890

204.5

[M+CH3COO]-

451.14455

199.7

[M+Na-2H]-

413.10537

191.5

[M]+

392.13015

195.0

[M]-

392.13125

195.0

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

Nsc675985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe