PubChemLite - Nsc706740 (C30H32N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC3=C2C4CCC(CC4C5C3C(=O)N(C5=O)C6=CC7=C(C=C6)OCO7)C(C)(C)C

InChI

InChI=1S/C30H32N2O4/c1-15-5-9-21-20(11-15)24-18-8-6-16(30(2,3)4)12-19(18)25-26(27(24)31-21)29(34)32(28(25)33)17-7-10-22-23(13-17)36-14-35-22/h5,7,9-11,13,16,18-19,25-26,31H,6,8,12,14H2,1-4H3

InChIKey

XLOWVLGBDIHZSC-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-9-tert-butyl-16-methyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-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]+	485.24348	219.3
[M+Na]+	507.22542	227.0
[M-H]-	483.22892	228.2
[M+NH4]+	502.27002	231.2
[M+K]+	523.19936	221.7
[M+H-H2O]+	467.23346	213.6
[M+HCOO]-	529.23440	224.5
[M+CH3COO]-	543.25005	226.5
[M+Na-2H]-	505.21087	213.1
[M]+	484.23565	220.2
[M]-	484.23675	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.24348

219.3

[M+Na]+

507.22542

227.0

[M-H]-

483.22892

228.2

[M+NH4]+

502.27002

231.2

[M+K]+

523.19936

221.7

[M+H-H2O]+

467.23346

213.6

[M+HCOO]-

529.23440

224.5

[M+CH3COO]-

543.25005

226.5

[M+Na-2H]-

505.21087

213.1

[M]+

484.23565

220.2

[M]-

484.23675

220.2

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

Nsc706740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe