PubChemLite - Nsc655895 (C30H26N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)C3=C(C4=C2C(=O)N(C4=O)C5=CC=C(C=C5)OC)NC6=C3C=C(C=C6)OC

InChI

InChI=1S/C30H26N2O4/c1-30(2,3)16-6-12-20-21(14-16)25-26(27-24(20)22-15-19(36-5)11-13-23(22)31-27)29(34)32(28(25)33)17-7-9-18(35-4)10-8-17/h6-15,31H,1-5H3

InChIKey

SMQXLJIANBDNHF-UHFFFAOYSA-N

Compound name

9-tert-butyl-16-methoxy-4-(4-methoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7(12),8,10,14(19),15,17-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]+	479.19655	223.7
[M+Na]+	501.17849	235.5
[M-H]-	477.18199	232.4
[M+NH4]+	496.22309	236.1
[M+K]+	517.15243	228.1
[M+H-H2O]+	461.18653	214.9
[M+HCOO]-	523.18747	238.4
[M+CH3COO]-	537.20312	232.7
[M+Na-2H]-	499.16394	223.4
[M]+	478.18872	231.8
[M]-	478.18982	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19655

223.7

[M+Na]+

501.17849

235.5

[M-H]-

477.18199

232.4

[M+NH4]+

496.22309

236.1

[M+K]+

517.15243

228.1

[M+H-H2O]+

461.18653

214.9

[M+HCOO]-

523.18747

238.4

[M+CH3COO]-

537.20312

232.7

[M+Na-2H]-

499.16394

223.4

[M]+

478.18872

231.8

[M]-

478.18982

231.8

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

Nsc655895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe