PubChemLite - 361193-71-7 (C25H27N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3)O)OC)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C25H27N3O4/c1-14-21(24(31)28-20-7-5-6-10-26-20)22(15-8-9-17(29)19(11-15)32-4)23-16(27-14)12-25(2,3)13-18(23)30/h5-11,22,27,29H,12-13H2,1-4H3,(H,26,28,31)

InChIKey

TWFGYVZOFNAOTJ-UHFFFAOYSA-N

Compound name

4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-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]+	434.20744	207.4
[M+Na]+	456.18938	213.9
[M-H]-	432.19288	212.7
[M+NH4]+	451.23398	215.4
[M+K]+	472.16332	207.9
[M+H-H2O]+	416.19742	196.4
[M+HCOO]-	478.19836	219.7
[M+CH3COO]-	492.21401	231.1
[M+Na-2H]-	454.17483	207.3
[M]+	433.19961	205.5
[M]-	433.20071	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.20744

207.4

[M+Na]+

456.18938

213.9

[M-H]-

432.19288

212.7

[M+NH4]+

451.23398

215.4

[M+K]+

472.16332

207.9

[M+H-H2O]+

416.19742

196.4

[M+HCOO]-

478.19836

219.7

[M+CH3COO]-

492.21401

231.1

[M+Na-2H]-

454.17483

207.3

[M]+

433.19961

205.5

[M]-

433.20071

205.5

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

361193-71-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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