PubChemLite - Nsc652262 (C29H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=CC=C6OC

InChI

InChI=1S/C29H32N2O3/c1-29(2,3)16-13-14-17-19(15-16)24-25(26-23(17)18-9-5-6-10-20(18)30-26)28(33)31(27(24)32)21-11-7-8-12-22(21)34-4/h5-12,16-17,19,24-25,30H,13-15H2,1-4H3

InChIKey

BMCDEOORWBCMRQ-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(2-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]+	457.24858	217.4
[M+Na]+	479.23052	224.5
[M-H]-	455.23402	223.6
[M+NH4]+	474.27512	230.3
[M+K]+	495.20446	216.6
[M+H-H2O]+	439.23856	208.8
[M+HCOO]-	501.23950	225.5
[M+CH3COO]-	515.25515	224.3
[M+Na-2H]-	477.21597	213.5
[M]+	456.24075	216.5
[M]-	456.24185	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.24858

217.4

[M+Na]+

479.23052

224.5

[M-H]-

455.23402

223.6

[M+NH4]+

474.27512

230.3

[M+K]+

495.20446

216.6

[M+H-H2O]+

439.23856

208.8

[M+HCOO]-

501.23950

225.5

[M+CH3COO]-

515.25515

224.3

[M+Na-2H]-

477.21597

213.5

[M]+

456.24075

216.5

[M]-

456.24185

216.5

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

Nsc652262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe