PubChemLite - 1-(ethoxymethyl)-5,5-dimethyl-8-tetralin-1-yl-6,7,8,8a-tetrahydro-4ah-quinazoline-2,4-dione (C23H32N2O3)

Structural Information

Molecular Formula

SMILES

CCOCN1C2C(CCC(C2C(=O)NC1=O)(C)C)C3CCCC4=CC=CC=C34

InChI

InChI=1S/C23H32N2O3/c1-4-28-14-25-20-18(17-11-7-9-15-8-5-6-10-16(15)17)12-13-23(2,3)19(20)21(26)24-22(25)27/h5-6,8,10,17-20H,4,7,9,11-14H2,1-3H3,(H,24,26,27)

InChIKey

AFNPKNWAKWYSFD-UHFFFAOYSA-N

Compound name

1-(ethoxymethyl)-5,5-dimethyl-8-(1,2,3,4-tetrahydronaphthalen-1-yl)-6,7,8,8a-tetrahydro-4aH-quinazoline-2,4-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]+	385.24858	197.8
[M+Na]+	407.23052	202.1
[M-H]-	383.23402	200.1
[M+NH4]+	402.27512	209.7
[M+K]+	423.20446	196.0
[M+H-H2O]+	367.23856	187.2
[M+HCOO]-	429.23950	204.6
[M+CH3COO]-	443.25515	221.5
[M+Na-2H]-	405.21597	196.4
[M]+	384.24075	191.8
[M]-	384.24185	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.24858

197.8

[M+Na]+

407.23052

202.1

[M-H]-

383.23402

200.1

[M+NH4]+

402.27512

209.7

[M+K]+

423.20446

196.0

[M+H-H2O]+

367.23856

187.2

[M+HCOO]-

429.23950

204.6

[M+CH3COO]-

443.25515

221.5

[M+Na-2H]-

405.21597

196.4

[M]+

384.24075

191.8

[M]-

384.24185

191.8

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

1-(ethoxymethyl)-5,5-dimethyl-8-tetralin-1-yl-6,7,8,8a-tetrahydro-4ah-quinazoline-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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