CID 854037

(3s-cis)-(+)-tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6h)-one

Structural Information

Molecular Formula

C₁₈H₁₇NO₂

SMILES

C1C[C@@]2(N(C1=O)[C@H](CO2)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C18H17NO2/c20-17-11-12-18(15-9-5-2-6-10-15)19(17)16(13-21-18)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18+/m1/s1

InChIKey

DKQMLBIEOBOMDP-AEFFLSMTSA-N

Compound name

(3S,7aS)-3,7a-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.12592 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	280.133196	163.8
[M+Na]+	302.115138	171.4
[M-H]-	278.118644	173.8
[M+NH4]+	297.159743	183.0
[M+K]+	318.089078	167.8
[M+H-H2O]+	262.123180	156.1
[M+HCOO]-	324.124121	183.7
[M+CH3COO]-	338.139771	176.1
[M+Na-2H]-	300.100586	166.3
[M]+	279.12537142	162.1
[M]-	279.12646858	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.