CID 155290525

(2s)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(dimethylamino)ethoxy]phenyl}propanoic acid hydrochloride

Structural Information

Molecular Formula
C18H28N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCCN(C)C)C(=O)O
InChI
InChI=1S/C18H28N2O5/c1-18(2,3)25-17(23)19-15(16(21)22)12-13-6-8-14(9-7-13)24-11-10-20(4)5/h6-9,15H,10-12H2,1-5H3,(H,19,23)(H,21,22)/t15-/m0/s1
InChIKey
RCZJZYCYUGRGNH-HNNXBMFYSA-N
Compound name
(2S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19983 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 185.4
[M+Na]+ 375.18905 187.8
[M-H]- 351.19255 188.1
[M+NH4]+ 370.23365 197.5
[M+K]+ 391.16299 188.3
[M+H-H2O]+ 335.19709 177.8
[M+HCOO]- 397.19803 205.0
[M+CH3COO]- 411.21368 220.1
[M+Na-2H]- 373.17450 185.2
[M]+ 352.19928 189.9
[M]- 352.20038 189.9
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

No patent data available for this compound.