PubChemLite - 258345-41-4 (C31H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N/C(=C\C(=O)C4=CC=CC=C4)/C

InChI

InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1

InChIKey

GGUVRMBIEPYOKL-WMVCGJOFSA-N

Compound name

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]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]+	511.22276	226.5
[M+Na]+	533.20470	227.8
[M-H]-	509.20820	236.4
[M+NH4]+	528.24930	229.0
[M+K]+	549.17864	223.8
[M+H-H2O]+	493.21274	214.8
[M+HCOO]-	555.21368	242.8
[M+CH3COO]-	569.22933	244.1
[M+Na-2H]-	531.19015	222.0
[M]+	510.21493	228.7
[M]-	510.21603	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22276

226.5

[M+Na]+

533.20470

227.8

[M-H]-

509.20820

236.4

[M+NH4]+

528.24930

229.0

[M+K]+

549.17864

223.8

[M+H-H2O]+

493.21274

214.8

[M+HCOO]-

555.21368

242.8

[M+CH3COO]-

569.22933

244.1

[M+Na-2H]-

531.19015

222.0

[M]+

510.21493

228.7

[M]-

510.21603

228.7

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

258345-41-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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