CID 17277

Methyldopate

Structural Information

Molecular Formula
C12H17NO4
SMILES
CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N
InChI
InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1
InChIKey
SVEBYYWCXTVYCR-LBPRGKRZSA-N
Compound name
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3682
References

1671
Patents

239.11575 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 153.9
[M+Na]+ 262.104968 160.4
[M-H]- 238.108474 154.6
[M+NH4]+ 257.149573 169.9
[M+K]+ 278.078908 158.3
[M+H-H2O]+ 222.113010 148.3
[M+HCOO]- 284.113951 173.3
[M+CH3COO]- 298.129601 190.1
[M+Na-2H]- 260.090416 157.0
[M]+ 239.11520142 154.0
[M]- 239.11629858 154.0
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