PubChemLite - Atz-1993 (C28H28N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)OCC)N2C3=C(CCC4=C3C=CC(=C4)OCC5=CN=CN=C5)C(=N2)C(=O)O

InChI

InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34)

InChIKey

GEVQMCFWDDZLMU-UHFFFAOYSA-N

Compound name

1-[1-(3-ethoxyphenyl)propyl]-7-(pyrimidin-5-ylmethoxy)-4,5-dihydrobenzo[g]indazole-3-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]+	485.21834	219.1
[M+Na]+	507.20028	224.3
[M-H]-	483.20378	223.6
[M+NH4]+	502.24488	222.9
[M+K]+	523.17422	217.7
[M+H-H2O]+	467.20832	205.9
[M+HCOO]-	529.20926	229.9
[M+CH3COO]-	543.22491	224.6
[M+Na-2H]-	505.18573	218.0
[M]+	484.21051	222.1
[M]-	484.21161	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21834

219.1

[M+Na]+

507.20028

224.3

[M-H]-

483.20378

223.6

[M+NH4]+

502.24488

222.9

[M+K]+

523.17422

217.7

[M+H-H2O]+

467.20832

205.9

[M+HCOO]-

529.20926

229.9

[M+CH3COO]-

543.22491

224.6

[M+Na-2H]-

505.18573

218.0

[M]+

484.21051

222.1

[M]-

484.21161

222.1

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

Atz-1993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe