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]+ 310.16490 172.0
[M+Na]+ 332.14684 176.4
[M-H]- 308.15034 175.4
[M+NH4]+ 327.19144 186.5
[M+K]+ 348.12078 177.2
[M+H-H2O]+ 292.15488 165.4
[M+HCOO]- 354.15582 191.3
[M+CH3COO]- 368.17147 208.3
[M+Na-2H]- 330.13229 172.5
[M]+ 309.15707 176.7
[M]- 309.15817 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