PubChemLite - (2r,3e)-2-{4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}-3-(propoxyimino)butanoic acid (C25H28N2O5)

Structural Information

Molecular Formula

SMILES

CCCO/N=C(\C)/[C@@H](CC1=CC=C(C=C1)OCC2=C(OC(=N2)C3=CC=CC=C3)C)C(=O)O

InChI

InChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+/t22-/m1/s1

InChIKey

YAWURVGPVQWWHE-UJUJBVAOSA-N

Compound name

(2R,3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic 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]+	437.20711	208.0
[M+Na]+	459.18905	211.7
[M-H]-	435.19255	216.7
[M+NH4]+	454.23365	215.4
[M+K]+	475.16299	209.5
[M+H-H2O]+	419.19709	197.4
[M+HCOO]-	481.19803	227.7
[M+CH3COO]-	495.21368	232.4
[M+Na-2H]-	457.17450	205.8
[M]+	436.19928	214.2
[M]-	436.20038	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20711

208.0

[M+Na]+

459.18905

211.7

[M-H]-

435.19255

216.7

[M+NH4]+

454.23365

215.4

[M+K]+

475.16299

209.5

[M+H-H2O]+

419.19709

197.4

[M+HCOO]-

481.19803

227.7

[M+CH3COO]-

495.21368

232.4

[M+Na-2H]-

457.17450

205.8

[M]+

436.19928

214.2

[M]-

436.20038

214.2

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

(2r,3e)-2-{4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}-3-(propoxyimino)butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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