PubChemLite - 361194-01-6 (C27H31N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31N3O4/c1-15-9-7-12-21(28-15)30-26(32)22-16(2)29-18-13-27(3,4)14-19(31)24(18)23(22)17-10-8-11-20(33-5)25(17)34-6/h7-12,23,29H,13-14H2,1-6H3,(H,28,30,32)

InChIKey

BASCHPOUAHGTJG-UHFFFAOYSA-N

Compound name

4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-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]+	462.23873	216.0
[M+Na]+	484.22067	222.8
[M-H]-	460.22417	222.5
[M+NH4]+	479.26527	223.7
[M+K]+	500.19461	217.3
[M+H-H2O]+	444.22871	204.4
[M+HCOO]-	506.22965	229.0
[M+CH3COO]-	520.24530	240.3
[M+Na-2H]-	482.20612	214.5
[M]+	461.23090	216.8
[M]-	461.23200	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.23873

216.0

[M+Na]+

484.22067

222.8

[M-H]-

460.22417

222.5

[M+NH4]+

479.26527

223.7

[M+K]+

500.19461

217.3

[M+H-H2O]+

444.22871

204.4

[M+HCOO]-

506.22965

229.0

[M+CH3COO]-

520.24530

240.3

[M+Na-2H]-

482.20612

214.5

[M]+

461.23090

216.8

[M]-

461.23200

216.8

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

361194-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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