CID 10853202

127132-38-1

Structural Information

Molecular Formula
C17H23NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C)C(=O)O
InChI
InChI=1S/C17H23NO5/c1-5-10-22-13-8-6-12(7-9-13)11-14(15(19)20)18-16(21)23-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKey
YIRRNENSHUFZBH-AWEZNQCLSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

321.15762 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 176.1
[M+Na]+ 344.14684 180.0
[M-H]- 320.15034 177.7
[M+NH4]+ 339.19144 189.2
[M+K]+ 360.12078 178.5
[M+H-H2O]+ 304.15488 169.3
[M+HCOO]- 366.15582 194.7
[M+CH3COO]- 380.17147 207.7
[M+Na-2H]- 342.13229 176.8
[M]+ 321.15707 179.2
[M]- 321.15817 179.2
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