PubChemLite - [3-[1-formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1h-pyrrole-1-acetic acid, 9ci (C23H17NO7)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)N1/C(=C/C2=CC=CO2)/C(=O)C(=C1C3=CC=CO3)/C(=C\C4=CC=CO4)/C=O

InChI

InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+

InChIKey

WKLHCENPFNYZSQ-DARJFKRNSA-N

Compound name

2-[(5E)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid

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]+	420.10778	196.0
[M+Na]+	442.08972	202.8
[M-H]-	418.09322	210.6
[M+NH4]+	437.13432	206.4
[M+K]+	458.06366	203.0
[M+H-H2O]+	402.09776	192.6
[M+HCOO]-	464.09870	216.5
[M+CH3COO]-	478.11435	220.0
[M+Na-2H]-	440.07517	189.4
[M]+	419.09995	203.1
[M]-	419.10105	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.10778

196.0

[M+Na]+

442.08972

202.8

[M-H]-

418.09322

210.6

[M+NH4]+

437.13432

206.4

[M+K]+

458.06366

203.0

[M+H-H2O]+

402.09776

192.6

[M+HCOO]-

464.09870

216.5

[M+CH3COO]-

478.11435

220.0

[M+Na-2H]-

440.07517

189.4

[M]+

419.09995

203.1

[M]-

419.10105

203.1

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

[3-[1-formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1h-pyrrole-1-acetic acid, 9ci

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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