PubChemLite - 362486-86-0 (C26H27N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1)NC(=O)C2=C(NC3=C(C2C4=CC5=C(C=C4)OCO5)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C26H27N3O4/c1-14-7-8-27-21(9-14)29-25(31)22-15(2)28-17-11-26(3,4)12-18(30)24(17)23(22)16-5-6-19-20(10-16)33-13-32-19/h5-10,23,28H,11-13H2,1-4H3,(H,27,29,31)

InChIKey

MMYIHWJFFGRXQM-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	446.20744	211.2
[M+Na]+	468.18938	218.4
[M-H]-	444.19288	220.0
[M+NH4]+	463.23398	219.4
[M+K]+	484.16332	214.3
[M+H-H2O]+	428.19742	200.7
[M+HCOO]-	490.19836	221.8
[M+CH3COO]-	504.21401	218.8
[M+Na-2H]-	466.17483	210.2
[M]+	445.19961	210.7
[M]-	445.20071	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.20744

211.2

[M+Na]+

468.18938

218.4

[M-H]-

444.19288

220.0

[M+NH4]+

463.23398

219.4

[M+K]+

484.16332

214.3

[M+H-H2O]+

428.19742

200.7

[M+HCOO]-

490.19836

221.8

[M+CH3COO]-

504.21401

218.8

[M+Na-2H]-

466.17483

210.2

[M]+

445.19961

210.7

[M]-

445.20071

210.7

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

362486-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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