PubChemLite - Nsc657022 (C27H28N2O3)

Structural Information

Molecular Formula

SMILES

CCC1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)OC

InChI

InChI=1S/C27H28N2O3/c1-3-15-8-13-18-20(14-15)23-24(25-22(18)19-6-4-5-7-21(19)28-25)27(31)29(26(23)30)16-9-11-17(32-2)12-10-16/h4-7,9-12,15,18,20,23-24,28H,3,8,13-14H2,1-2H3

InChIKey

LRPUSBKIJJHEIM-UHFFFAOYSA-N

Compound name

9-ethyl-4-(4-methoxyphenyl)-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]+	429.21728	206.2
[M+Na]+	451.19922	214.1
[M-H]-	427.20272	212.5
[M+NH4]+	446.24382	220.2
[M+K]+	467.17316	205.7
[M+H-H2O]+	411.20726	197.0
[M+HCOO]-	473.20820	216.8
[M+CH3COO]-	487.22385	214.0
[M+Na-2H]-	449.18467	202.1
[M]+	428.20945	205.3
[M]-	428.21055	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.21728

206.2

[M+Na]+

451.19922

214.1

[M-H]-

427.20272

212.5

[M+NH4]+

446.24382

220.2

[M+K]+

467.17316

205.7

[M+H-H2O]+

411.20726

197.0

[M+HCOO]-

473.20820

216.8

[M+CH3COO]-

487.22385

214.0

[M+Na-2H]-

449.18467

202.1

[M]+

428.20945

205.3

[M]-

428.21055

205.3

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

Nsc657022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe