PubChemLite - Nsc663654 (C30H34N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC3=C2C4CCC(CC4C5C3C(=O)N(C5=O)C6=CC(=CC=C6)OC)C(C)(C)C

InChI

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

InChIKey

XFXKCRPXBUUDKD-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(3-methoxyphenyl)-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]+	471.26424	222.7
[M+Na]+	493.24618	230.1
[M-H]-	469.24968	229.0
[M+NH4]+	488.29078	235.2
[M+K]+	509.22012	222.2
[M+H-H2O]+	453.25422	214.2
[M+HCOO]-	515.25516	230.3
[M+CH3COO]-	529.27081	229.4
[M+Na-2H]-	491.23163	217.6
[M]+	470.25641	222.5
[M]-	470.25751	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26424

222.7

[M+Na]+

493.24618

230.1

[M-H]-

469.24968

229.0

[M+NH4]+

488.29078

235.2

[M+K]+

509.22012

222.2

[M+H-H2O]+

453.25422

214.2

[M+HCOO]-

515.25516

230.3

[M+CH3COO]-

529.27081

229.4

[M+Na-2H]-

491.23163

217.6

[M]+

470.25641

222.5

[M]-

470.25751

222.5

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

Nsc663654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe