PubChemLite - 853316-55-9 (C28H30ClNO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC2=C(C1C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)C(=O)CC(C2)(C)C)C

InChI

InChI=1S/C28H30ClNO4/c1-5-33-27(32)24-17(2)30-22-14-28(3,4)15-23(31)26(22)25(24)19-7-6-8-21(13-19)34-16-18-9-11-20(29)12-10-18/h6-13,25,30H,5,14-16H2,1-4H3

InChIKey

UGVXLHJHDIXRMQ-UHFFFAOYSA-N

Compound name

ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

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]+	480.19362	217.2
[M+Na]+	502.17556	224.5
[M-H]-	478.17906	224.5
[M+NH4]+	497.22016	226.7
[M+K]+	518.14950	217.5
[M+H-H2O]+	462.18360	206.8
[M+HCOO]-	524.18454	225.9
[M+CH3COO]-	538.20019	237.1
[M+Na-2H]-	500.16101	214.7
[M]+	479.18579	220.4
[M]-	479.18689	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19362

217.2

[M+Na]+

502.17556

224.5

[M-H]-

478.17906

224.5

[M+NH4]+

497.22016

226.7

[M+K]+

518.14950

217.5

[M+H-H2O]+

462.18360

206.8

[M+HCOO]-

524.18454

225.9

[M+CH3COO]-

538.20019

237.1

[M+Na-2H]-

500.16101

214.7

[M]+

479.18579

220.4

[M]-

479.18689

220.4

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

853316-55-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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