PubChemLite - 5-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-2-methylsulfonyl-3,4-dihydro-1h-isoquinoline-8-carboxylic acid (C27H29N5O6S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCN(CC5=C(C=C4)C(=O)O)S(=O)(=O)C)C

InChI

InChI=1S/C27H29N5O6S/c1-4-32-24-20(26(33)30(2)22-6-5-11-28-25(22)32)14-17(15-29-24)10-13-38-23-8-7-19(27(34)35)21-16-31(39(3,36)37)12-9-18(21)23/h5-8,11,14-15H,4,9-10,12-13,16H2,1-3H3,(H,34,35)

InChIKey

NLXCCDWCDRFIDH-UHFFFAOYSA-N

Compound name

5-[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]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

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]+	552.19112	235.5
[M+Na]+	574.17306	242.0
[M-H]-	550.17656	237.9
[M+NH4]+	569.21766	235.9
[M+K]+	590.14700	241.1
[M+H-H2O]+	534.18110	224.0
[M+HCOO]-	596.18204	236.4
[M+CH3COO]-	610.19769	239.0
[M+Na-2H]-	572.15851	236.1
[M]+	551.18329	237.9
[M]-	551.18439	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.19112

235.5

[M+Na]+

574.17306

242.0

[M-H]-

550.17656

237.9

[M+NH4]+

569.21766

235.9

[M+K]+

590.14700

241.1

[M+H-H2O]+

534.18110

224.0

[M+HCOO]-

596.18204

236.4

[M+CH3COO]-

610.19769

239.0

[M+Na-2H]-

572.15851

236.1

[M]+

551.18329

237.9

[M]-

551.18439

237.9

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

5-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-2-methylsulfonyl-3,4-dihydro-1h-isoquinoline-8-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe