PubChemLite - 1301214-47-0 (C23H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCC4(CC3)CC5=C(C(=O)C4)N(N=C5)C(C)C

InChI

InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)

InChIKey

BDXXSFOJPYSYOC-UHFFFAOYSA-N

Compound name

1'-(2-methyl-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one

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]+	406.22374	201.8
[M+Na]+	428.20568	209.3
[M-H]-	404.20918	205.0
[M+NH4]+	423.25028	212.6
[M+K]+	444.17962	202.2
[M+H-H2O]+	388.21372	190.7
[M+HCOO]-	450.21466	210.1
[M+CH3COO]-	464.23031	208.6
[M+Na-2H]-	426.19113	197.8
[M]+	405.21591	198.7
[M]-	405.21701	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.22374

201.8

[M+Na]+

428.20568

209.3

[M-H]-

404.20918

205.0

[M+NH4]+

423.25028

212.6

[M+K]+

444.17962

202.2

[M+H-H2O]+

388.21372

190.7

[M+HCOO]-

450.21466

210.1

[M+CH3COO]-

464.23031

208.6

[M+Na-2H]-

426.19113

197.8

[M]+

405.21591

198.7

[M]-

405.21701

198.7

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

1301214-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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