PubChemLite - 5-(3-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid (C22H19NO8)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C=CC=C1OC/C=C/C2=CC(=CC=C2)C3=C(C(=NO3)C(=O)O)CO)O

InChI

InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

InChIKey

DQSRCEFDWMQCCV-GQCTYLIASA-N

Compound name

5-[3-[(E)-3-(3-hydroxy-2-methoxycarbonylphenoxy)prop-1-enyl]phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic 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]+	426.11833	196.9
[M+Na]+	448.10027	203.1
[M-H]-	424.10377	203.0
[M+NH4]+	443.14487	203.3
[M+K]+	464.07421	200.6
[M+H-H2O]+	408.10831	187.9
[M+HCOO]-	470.10925	213.8
[M+CH3COO]-	484.12490	219.4
[M+Na-2H]-	446.08572	194.9
[M]+	425.11050	202.4
[M]-	425.11160	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.11833

196.9

[M+Na]+

448.10027

203.1

[M-H]-

424.10377

203.0

[M+NH4]+

443.14487

203.3

[M+K]+

464.07421

200.6

[M+H-H2O]+

408.10831

187.9

[M+HCOO]-

470.10925

213.8

[M+CH3COO]-

484.12490

219.4

[M+Na-2H]-

446.08572

194.9

[M]+

425.11050

202.4

[M]-

425.11160

202.4

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

5-(3-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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