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]+ 353.207106 185.4
[M+Na]+ 375.189048 187.8
[M-H]- 351.192554 188.1
[M+NH4]+ 370.233653 197.5
[M+K]+ 391.162988 188.3
[M+H-H2O]+ 335.197090 177.8
[M+HCOO]- 397.198031 205.0
[M+CH3COO]- 411.213681 220.1
[M+Na-2H]- 373.174496 185.2
[M]+ 352.19928142 189.9
[M]- 352.20037858 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.