PubChemLite - Nsc706742 (C29H32N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=CC=CC=C65)C(C)(C)C

InChI

InChI=1S/C29H32N2O2/c1-16-8-7-9-18(14-16)31-27(32)24-21-15-17(29(2,3)4)12-13-19(21)23-20-10-5-6-11-22(20)30-26(23)25(24)28(31)33/h5-11,14,17,19,21,24-25,30H,12-13,15H2,1-4H3

InChIKey

MZIUNYWGEPTMOJ-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(3-methylphenyl)-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]+	441.25365	214.8
[M+Na]+	463.23559	222.4
[M-H]-	439.23909	221.0
[M+NH4]+	458.28019	228.5
[M+K]+	479.20953	213.6
[M+H-H2O]+	423.24363	206.3
[M+HCOO]-	485.24457	222.8
[M+CH3COO]-	499.26022	221.9
[M+Na-2H]-	461.22104	210.6
[M]+	440.24582	212.6
[M]-	440.24692	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.25365

214.8

[M+Na]+

463.23559

222.4

[M-H]-

439.23909

221.0

[M+NH4]+

458.28019

228.5

[M+K]+

479.20953

213.6

[M+H-H2O]+

423.24363

206.3

[M+HCOO]-

485.24457

222.8

[M+CH3COO]-

499.26022

221.9

[M+Na-2H]-

461.22104

210.6

[M]+

440.24582

212.6

[M]-

440.24692

212.6

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

Nsc706742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe