PubChemLite - Brn 5778592 (C26H26N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H26N2O3S/c1-2-31-26(30)22-21-19-13-15-28(16-14-19)25(21)32-24(22)27-23(29)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,27,29)

InChIKey

OSBTTWWJGOGMCX-UHFFFAOYSA-N

Compound name

ethyl 4-[(2,2-diphenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

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]+	447.17368	198.1
[M+Na]+	469.15562	198.7
[M-H]-	445.15912	200.9
[M+NH4]+	464.20022	211.2
[M+K]+	485.12956	194.8
[M+H-H2O]+	429.16366	190.0
[M+HCOO]-	491.16460	203.0
[M+CH3COO]-	505.18025	203.9
[M+Na-2H]-	467.14107	201.2
[M]+	446.16585	202.4
[M]-	446.16695	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17368

198.1

[M+Na]+

469.15562

198.7

[M-H]-

445.15912

200.9

[M+NH4]+

464.20022

211.2

[M+K]+

485.12956

194.8

[M+H-H2O]+

429.16366

190.0

[M+HCOO]-

491.16460

203.0

[M+CH3COO]-

505.18025

203.9

[M+Na-2H]-

467.14107

201.2

[M]+

446.16585

202.4

[M]-

446.16695

202.4

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

Brn 5778592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe