PubChemLite - 599150-20-6 (C27H29NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC

InChI

InChI=1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3

InChIKey

ZXSWZQSYZYMZKS-UHFFFAOYSA-N

Compound name

2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-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]+	464.20678	213.1
[M+Na]+	486.18872	217.8
[M-H]-	462.19222	219.0
[M+NH4]+	481.23332	219.1
[M+K]+	502.16266	213.0
[M+H-H2O]+	446.19676	201.9
[M+HCOO]-	508.19770	225.2
[M+CH3COO]-	522.21335	233.9
[M+Na-2H]-	484.17417	210.3
[M]+	463.19895	214.2
[M]-	463.20005	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20678

213.1

[M+Na]+

486.18872

217.8

[M-H]-

462.19222

219.0

[M+NH4]+

481.23332

219.1

[M+K]+

502.16266

213.0

[M+H-H2O]+

446.19676

201.9

[M+HCOO]-

508.19770

225.2

[M+CH3COO]-

522.21335

233.9

[M+Na-2H]-

484.17417

210.3

[M]+

463.19895

214.2

[M]-

463.20005

214.2

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

599150-20-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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