PubChemLite - Nsc652261 (C30H34N2O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=CC=CC=C65)C(C)(C)C

InChI

InChI=1S/C30H34N2O3/c1-5-35-19-13-11-18(12-14-19)32-28(33)25-22-16-17(30(2,3)4)10-15-20(22)24-21-8-6-7-9-23(21)31-27(24)26(25)29(32)34/h6-9,11-14,17,20,22,25-26,31H,5,10,15-16H2,1-4H3

InChIKey

HSDOQMNEGWLKEC-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(4-ethoxyphenyl)-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]+	471.26424	221.8
[M+Na]+	493.24618	228.4
[M-H]-	469.24968	227.7
[M+NH4]+	488.29078	234.0
[M+K]+	509.22012	220.4
[M+H-H2O]+	453.25422	213.0
[M+HCOO]-	515.25516	229.5
[M+CH3COO]-	529.27081	228.2
[M+Na-2H]-	491.23163	217.4
[M]+	470.25641	221.2
[M]-	470.25751	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26424

221.8

[M+Na]+

493.24618

228.4

[M-H]-

469.24968

227.7

[M+NH4]+

488.29078

234.0

[M+K]+

509.22012

220.4

[M+H-H2O]+

453.25422

213.0

[M+HCOO]-

515.25516

229.5

[M+CH3COO]-

529.27081

228.2

[M+Na-2H]-

491.23163

217.4

[M]+

470.25641

221.2

[M]-

470.25751

221.2

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

Nsc652261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe