CID 2762250

2-(4-boc-piperazinyl)-2-(3,4-dimethoxy-phenyl)acetic acid

Structural Information

Molecular Formula

C₁₉H₂₈N₂O₆

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(C2=CC(=C(C=C2)OC)OC)C(=O)O

InChI

InChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-10-8-20(9-11-21)16(17(22)23)13-6-7-14(25-4)15(12-13)26-5/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)

InChIKey

KYPLTDWTMVRRAD-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 380.19473 Da
Monoisotopic Mass: -0.1
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]+	381.202006	189.0
[M+Na]+	403.183948	192.3
[M-H]-	379.187454	190.9
[M+NH4]+	398.228553	197.1
[M+K]+	419.157888	191.7
[M+H-H2O]+	363.191990	180.3
[M+HCOO]-	425.192931	200.3
[M+CH3COO]-	439.208581	216.7
[M+Na-2H]-	401.169396	187.4
[M]+	380.19418142	190.7
[M]-	380.19527858	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe