CID 88126

Methyldopa pivaloyloxyethyl ester

Structural Information

Molecular Formula
C17H25NO6
SMILES
CC(OC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N)OC(=O)C(C)(C)C
InChI
InChI=1S/C17H25NO6/c1-10(23-14(21)16(2,3)4)24-15(22)17(5,18)9-11-6-7-12(19)13(20)8-11/h6-8,10,19-20H,9,18H2,1-5H3/t10?,17-/m0/s1
InChIKey
IFDYIWPAJKYNTO-LKDXBUKQSA-N
Compound name
1-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]oxyethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

17
Patents

339.16818 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.175456 178.3
[M+Na]+ 362.157398 182.4
[M-H]- 338.160904 178.5
[M+NH4]+ 357.202003 190.0
[M+K]+ 378.131338 182.0
[M+H-H2O]+ 322.165440 172.5
[M+HCOO]- 384.166381 193.1
[M+CH3COO]- 398.182031 209.8
[M+Na-2H]- 360.142846 178.3
[M]+ 339.16763142 180.5
[M]- 339.16872858 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe