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

166
Patents

380.19473 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20201 189.0
[M+Na]+ 403.18395 192.3
[M-H]- 379.18745 190.9
[M+NH4]+ 398.22855 197.1
[M+K]+ 419.15789 191.7
[M+H-H2O]+ 363.19199 180.3
[M+HCOO]- 425.19293 200.3
[M+CH3COO]- 439.20858 216.7
[M+Na-2H]- 401.16940 187.4
[M]+ 380.19418 190.7
[M]- 380.19528 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe