PubChemLite - Ak106-001616 (C26H25N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C3=C(C(=CC(=C3)CCC(=O)O)N)OC4CC5=CC=CC=C5C4)C=N1

InChI

InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)

InChIKey

ULNYPYSSPODXCS-UHFFFAOYSA-N

Compound name

3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]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]+	428.19688	203.5
[M+Na]+	450.17882	211.5
[M-H]-	426.18232	212.1
[M+NH4]+	445.22342	214.9
[M+K]+	466.15276	204.6
[M+H-H2O]+	410.18686	194.0
[M+HCOO]-	472.18780	221.8
[M+CH3COO]-	486.20345	212.5
[M+Na-2H]-	448.16427	201.6
[M]+	427.18905	206.1
[M]-	427.19015	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.19688

203.5

[M+Na]+

450.17882

211.5

[M-H]-

426.18232

212.1

[M+NH4]+

445.22342

214.9

[M+K]+

466.15276

204.6

[M+H-H2O]+

410.18686

194.0

[M+HCOO]-

472.18780

221.8

[M+CH3COO]-

486.20345

212.5

[M+Na-2H]-

448.16427

201.6

[M]+

427.18905

206.1

[M]-

427.19015

206.1

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

Ak106-001616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe