PubChemLite - Acetamide, n-[[4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-1-naphthalenyl]sulfonyl]- (C28H27N5O5S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)S(=O)(=O)NC(=O)C)C

InChI

InChI=1S/C28H27N5O5S/c1-4-33-26-22(28(35)32(3)23-10-7-14-29-27(23)33)16-19(17-30-26)13-15-38-24-11-12-25(39(36,37)31-18(2)34)21-9-6-5-8-20(21)24/h5-12,14,16-17H,4,13,15H2,1-3H3,(H,31,34)

InChIKey

SWBDEALTUOGQKE-UHFFFAOYSA-N

Compound name

N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide

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]+	546.18058	235.9
[M+Na]+	568.16252	243.1
[M-H]-	544.16602	241.0
[M+NH4]+	563.20712	238.3
[M+K]+	584.13646	242.1
[M+H-H2O]+	528.17056	224.5
[M+HCOO]-	590.17150	242.6
[M+CH3COO]-	604.18715	240.7
[M+Na-2H]-	566.14797	239.3
[M]+	545.17275	239.9
[M]-	545.17385	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.18058

235.9

[M+Na]+

568.16252

243.1

[M-H]-

544.16602

241.0

[M+NH4]+

563.20712

238.3

[M+K]+

584.13646

242.1

[M+H-H2O]+

528.17056

224.5

[M+HCOO]-

590.17150

242.6

[M+CH3COO]-

604.18715

240.7

[M+Na-2H]-

566.14797

239.3

[M]+

545.17275

239.9

[M]-

545.17385

239.9

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

Acetamide, n-[[4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-1-naphthalenyl]sulfonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe