PubChemLite - Nsc657018 (C25H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)CCOC

InChI

InChI=1S/C25H32N2O3/c1-25(2,3)14-9-10-15-17(13-14)20-21(24(29)27(23(20)28)11-12-30-4)22-19(15)16-7-5-6-8-18(16)26-22/h5-8,14-15,17,20-21,26H,9-13H2,1-4H3

InChIKey

WWPQRNIXPZCCMI-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(2-methoxyethyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

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]+	409.24858	206.0
[M+Na]+	431.23052	213.1
[M-H]-	407.23402	208.7
[M+NH4]+	426.27512	221.4
[M+K]+	447.20446	206.1
[M+H-H2O]+	391.23856	199.1
[M+HCOO]-	453.23950	214.3
[M+CH3COO]-	467.25515	213.5
[M+Na-2H]-	429.21597	203.1
[M]+	408.24075	206.1
[M]-	408.24185	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.24858

206.0

[M+Na]+

431.23052

213.1

[M-H]-

407.23402

208.7

[M+NH4]+

426.27512

221.4

[M+K]+

447.20446

206.1

[M+H-H2O]+

391.23856

199.1

[M+HCOO]-

453.23950

214.3

[M+CH3COO]-

467.25515

213.5

[M+Na-2H]-

429.21597

203.1

[M]+

408.24075

206.1

[M]-

408.24185

206.1

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

Nsc657018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe