PubChemLite - Nsc652260 (C29H32N2O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2C(C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)OC)C(C1)(C)C)C

InChI

InChI=1S/C29H32N2O3/c1-28(2)14-19-21-18-8-6-7-9-20(18)30-25(21)23-22(24(19)29(3,4)15-28)26(32)31(27(23)33)16-10-12-17(34-5)13-11-16/h6-13,19,22-24,30H,14-15H2,1-5H3

InChIKey

HPOCWWVDGXTRGZ-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-8,8,10,10-tetramethyl-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]+	457.24858	215.2
[M+Na]+	479.23052	225.6
[M-H]-	455.23402	222.1
[M+NH4]+	474.27512	232.4
[M+K]+	495.20446	216.8
[M+H-H2O]+	439.23856	205.4
[M+HCOO]-	501.23950	225.0
[M+CH3COO]-	515.25515	223.3
[M+Na-2H]-	477.21597	211.7
[M]+	456.24075	216.1
[M]-	456.24185	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.24858

215.2

[M+Na]+

479.23052

225.6

[M-H]-

455.23402

222.1

[M+NH4]+

474.27512

232.4

[M+K]+

495.20446

216.8

[M+H-H2O]+

439.23856

205.4

[M+HCOO]-

501.23950

225.0

[M+CH3COO]-

515.25515

223.3

[M+Na-2H]-

477.21597

211.7

[M]+

456.24075

216.1

[M]-

456.24185

216.1

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

Nsc652260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe