CID 58027475

(r,e)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoate

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C/[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)/C

InChI

InChI=1S/C25H31NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-16,22H,6,17H2,1-5H3,(H,26,28)/b18-16+/t22-/m0/s1

InChIKey

QOCQMJHAWNNWAV-BKELBIJQSA-N

Compound name

ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 41
Patents: 409.2253 Da
Monoisotopic Mass: 5.4
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]+	410.23258	203.2
[M+Na]+	432.21452	205.1
[M-H]-	408.21802	208.5
[M+NH4]+	427.25912	212.9
[M+K]+	448.18846	202.3
[M+H-H2O]+	392.22256	194.3
[M+HCOO]-	454.22350	220.7
[M+CH3COO]-	468.23915	227.1
[M+Na-2H]-	430.19997	201.5
[M]+	409.22475	206.0
[M]-	409.22585	206.0

Literature stripe

Patent stripe