PubChemLite - 1096214-42-4 (C28H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1CC1)OC(=O)C2=C3CC/C(=C\C4=CC(=C(C=C4)OC)OC)/C3=NC5=CC=CC=C52

InChI

InChI=1S/C28H28N2O5/c1-16(27(31)29-19-10-11-19)35-28(32)25-20-6-4-5-7-22(20)30-26-18(9-12-21(25)26)14-17-8-13-23(33-2)24(15-17)34-3/h4-8,13-16,19H,9-12H2,1-3H3,(H,29,31)/b18-14+

InChIKey

KJWXNZIUTBQPHW-NBVRZTHBSA-N

Compound name

[1-(cyclopropylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-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]+	473.20711	211.6
[M+Na]+	495.18905	217.6
[M-H]-	471.19255	221.1
[M+NH4]+	490.23365	216.5
[M+K]+	511.16299	211.8
[M+H-H2O]+	455.19709	202.9
[M+HCOO]-	517.19803	227.9
[M+CH3COO]-	531.21368	240.9
[M+Na-2H]-	493.17450	209.2
[M]+	472.19928	217.6
[M]-	472.20038	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20711

211.6

[M+Na]+

495.18905

217.6

[M-H]-

471.19255

221.1

[M+NH4]+

490.23365

216.5

[M+K]+

511.16299

211.8

[M+H-H2O]+

455.19709

202.9

[M+HCOO]-

517.19803

227.9

[M+CH3COO]-

531.21368

240.9

[M+Na-2H]-

493.17450

209.2

[M]+

472.19928

217.6

[M]-

472.20038

217.6

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

1096214-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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