PubChemLite - Schembl14291498 (C31H35N5O6)

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)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C31H35N5O6/c1-6-36-26-22(28(37)34(5)24-8-7-13-32-27(24)36)16-19(17-33-26)12-15-41-25-10-9-21(29(38)39)23-18-35(14-11-20(23)25)30(40)42-31(2,3)4/h7-10,13,16-17H,6,11-12,14-15,18H2,1-5H3,(H,38,39)

InChIKey

CLQABYPESKATJT-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-[(2-methylpropan-2-yl)oxycarbonyl]-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]+	574.26598	245.7
[M+Na]+	596.24792	251.1
[M-H]-	572.25142	248.2
[M+NH4]+	591.29252	245.0
[M+K]+	612.22186	250.8
[M+H-H2O]+	556.25596	232.6
[M+HCOO]-	618.25690	248.4
[M+CH3COO]-	632.27255	255.6
[M+Na-2H]-	594.23337	244.7
[M]+	573.25815	247.0
[M]-	573.25925	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.26598

245.7

[M+Na]+

596.24792

251.1

[M-H]-

572.25142

248.2

[M+NH4]+

591.29252

245.0

[M+K]+

612.22186

250.8

[M+H-H2O]+

556.25596

232.6

[M+HCOO]-

618.25690

248.4

[M+CH3COO]-

632.27255

255.6

[M+Na-2H]-

594.23337

244.7

[M]+

573.25815

247.0

[M]-

573.25925

247.0

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

Schembl14291498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe