CID 92974

Droxidopa

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O
InChI
InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
InChIKey
QXWYKJLNLSIPIN-JGVFFNPUSA-N
Compound name
(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

482
References

10072
Patents

213.06372 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 144.3
[M+Na]+ 236.05294 149.9
[M-H]- 212.05644 142.4
[M+NH4]+ 231.09754 159.3
[M+K]+ 252.02688 148.1
[M+H-H2O]+ 196.06098 138.7
[M+HCOO]- 258.06192 161.3
[M+CH3COO]- 272.07757 181.1
[M+Na-2H]- 234.03839 144.4
[M]+ 213.06317 140.2
[M]- 213.06427 140.2
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