PubChemLite - Chembl3527001 (C20H19N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)OC4=C(C3=NNC2=O)C=C(C=C4)CN(CCC(=O)O)CCO

InChI

InChI=1S/C20H19N3O5/c24-9-8-23(7-6-17(25)26)11-12-4-5-15-14(10-12)19-18-13(20(27)22-21-19)2-1-3-16(18)28-15/h1-5,10,24H,6-9,11H2,(H,22,27)(H,25,26)

InChIKey

SGCSKXTWDWVPQP-UHFFFAOYSA-N

Compound name

3-[2-hydroxyethyl-[(14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-4-yl)methyl]amino]propanoic 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]+	382.13976	187.1
[M+Na]+	404.12170	193.4
[M-H]-	380.12520	187.6
[M+NH4]+	399.16630	195.9
[M+K]+	420.09564	189.8
[M+H-H2O]+	364.12974	177.2
[M+HCOO]-	426.13068	199.1
[M+CH3COO]-	440.14633	194.9
[M+Na-2H]-	402.10715	193.8
[M]+	381.13193	190.7
[M]-	381.13303	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.13976

187.1

[M+Na]+

404.12170

193.4

[M-H]-

380.12520

187.6

[M+NH4]+

399.16630

195.9

[M+K]+

420.09564

189.8

[M+H-H2O]+

364.12974

177.2

[M+HCOO]-

426.13068

199.1

[M+CH3COO]-

440.14633

194.9

[M+Na-2H]-

402.10715

193.8

[M]+

381.13193

190.7

[M]-

381.13303

190.7

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

Chembl3527001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe