PubChemLite - Imb115 (C26H33N3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C[C@H](C1)CC(C2)N3[C@@H]4CCC[C@H]3CC(C4)N5C6=CC=CC=C6N=C(C5=O)C(=O)O

InChI

InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)/t16-,17+,18-,19+,20?,21?

InChIKey

COTYYZPYDJKKIS-BPUPTYSTSA-N

Compound name

4-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-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]+	436.25948	204.6
[M+Na]+	458.24142	205.3
[M-H]-	434.24492	205.0
[M+NH4]+	453.28602	211.4
[M+K]+	474.21536	198.1
[M+H-H2O]+	418.24946	190.9
[M+HCOO]-	480.25040	203.7
[M+CH3COO]-	494.26605	207.5
[M+Na-2H]-	456.22687	203.3
[M]+	435.25165	194.3
[M]-	435.25275	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.25948

204.6

[M+Na]+

458.24142

205.3

[M-H]-

434.24492

205.0

[M+NH4]+

453.28602

211.4

[M+K]+

474.21536

198.1

[M+H-H2O]+

418.24946

190.9

[M+HCOO]-

480.25040

203.7

[M+CH3COO]-

494.26605

207.5

[M+Na-2H]-

456.22687

203.3

[M]+

435.25165

194.3

[M]-

435.25275

194.3

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

Imb115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe