PubChemLite - Nsc645320 (C29H24N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)C3=C(C4=C2C(=O)N(C4=O)C5=CC(=CC=C5)OC)NC6=CC=CC=C63

InChI

InChI=1S/C29H24N2O3/c1-29(2,3)16-12-13-19-21(14-16)24-25(26-23(19)20-10-5-6-11-22(20)30-26)28(33)31(27(24)32)17-8-7-9-18(15-17)34-4/h5-15,30H,1-4H3

InChIKey

NJRCHKGEXBFROF-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(3-methoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7(12),8,10,14,16,18-octaene-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]+	449.18596	215.8
[M+Na]+	471.16790	227.7
[M-H]-	447.17140	224.3
[M+NH4]+	466.21250	229.3
[M+K]+	487.14184	219.4
[M+H-H2O]+	431.17594	207.0
[M+HCOO]-	493.17688	230.8
[M+CH3COO]-	507.19253	225.2
[M+Na-2H]-	469.15335	216.4
[M]+	448.17813	221.9
[M]-	448.17923	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18596

215.8

[M+Na]+

471.16790

227.7

[M-H]-

447.17140

224.3

[M+NH4]+

466.21250

229.3

[M+K]+

487.14184

219.4

[M+H-H2O]+

431.17594

207.0

[M+HCOO]-

493.17688

230.8

[M+CH3COO]-

507.19253

225.2

[M+Na-2H]-

469.15335

216.4

[M]+

448.17813

221.9

[M]-

448.17923

221.9

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

Nsc645320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe