PubChemLite - 361193-97-7 (C26H29N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29N3O4/c1-15-21(25(31)29-20-11-6-7-12-27-20)22(16-9-8-10-19(32-4)24(16)33-5)23-17(28-15)13-26(2,3)14-18(23)30/h6-12,22,28H,13-14H2,1-5H3,(H,27,29,31)

InChIKey

TVTGQSHZEOFGNO-UHFFFAOYSA-N

Compound name

4-(2,3-dimethoxyphenyl)-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]+	448.22310	211.5
[M+Na]+	470.20504	217.9
[M-H]-	446.20854	217.8
[M+NH4]+	465.24964	219.5
[M+K]+	486.17898	212.4
[M+H-H2O]+	430.21308	199.8
[M+HCOO]-	492.21402	224.9
[M+CH3COO]-	506.22967	236.0
[M+Na-2H]-	468.19049	211.2
[M]+	447.21527	211.5
[M]-	447.21637	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.22310

211.5

[M+Na]+

470.20504

217.9

[M-H]-

446.20854

217.8

[M+NH4]+

465.24964

219.5

[M+K]+

486.17898

212.4

[M+H-H2O]+

430.21308

199.8

[M+HCOO]-

492.21402

224.9

[M+CH3COO]-

506.22967

236.0

[M+Na-2H]-

468.19049

211.2

[M]+

447.21527

211.5

[M]-

447.21637

211.5

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

361193-97-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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