PubChemLite - N-(n-(2-furoyl)-2-(p-anisidino)propionyl)-4-(p-anisidino)butyric acid (C26H28N2O7)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N(CCCC(=O)O)C1=CC=C(C=C1)OC)N(C2=CC=C(C=C2)OC)C(=O)C3=CC=CO3

InChI

InChI=1S/C26H28N2O7/c1-18(25(31)27(16-4-7-24(29)30)19-8-12-21(33-2)13-9-19)28(26(32)23-6-5-17-35-23)20-10-14-22(34-3)15-11-20/h5-6,8-15,17-18H,4,7,16H2,1-3H3,(H,29,30)

InChIKey

SARFNITYIPQTMT-UHFFFAOYSA-N

Compound name

4-[N-[2-[N-(furan-2-carbonyl)-4-methoxyanilino]propanoyl]-4-methoxyanilino]butanoic 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]+	481.19692	216.6
[M+Na]+	503.17886	217.3
[M-H]-	479.18236	227.6
[M+NH4]+	498.22346	223.0
[M+K]+	519.15280	219.2
[M+H-H2O]+	463.18690	206.3
[M+HCOO]-	525.18784	237.3
[M+CH3COO]-	539.20349	244.7
[M+Na-2H]-	501.16431	212.8
[M]+	480.18909	223.6
[M]-	480.19019	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19692

216.6

[M+Na]+

503.17886

217.3

[M-H]-

479.18236

227.6

[M+NH4]+

498.22346

223.0

[M+K]+

519.15280

219.2

[M+H-H2O]+

463.18690

206.3

[M+HCOO]-

525.18784

237.3

[M+CH3COO]-

539.20349

244.7

[M+Na-2H]-

501.16431

212.8

[M]+

480.18909

223.6

[M]-

480.19019

223.6

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

N-(n-(2-furoyl)-2-(p-anisidino)propionyl)-4-(p-anisidino)butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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