CID 10063931

112196-59-5

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17(4)13(14(19)21-5)10-11-6-8-12(18)9-7-11/h6-9,13,18H,10H2,1-5H3/t13-/m0/s1
InChIKey
APKANZULCFLXFM-ZDUSSCGKSA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

309.15762 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 172.0
[M+Na]+ 332.146838 176.4
[M-H]- 308.150344 175.4
[M+NH4]+ 327.191443 186.5
[M+K]+ 348.120778 177.2
[M+H-H2O]+ 292.154880 165.4
[M+HCOO]- 354.155821 191.3
[M+CH3COO]- 368.171471 208.3
[M+Na-2H]- 330.132286 172.5
[M]+ 309.15707142 176.7
[M]- 309.15816858 176.7
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