CID 439319

L-arogenic acid

Structural Information

Molecular Formula
C10H13NO5
SMILES
C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1
InChIKey
MIEILDYWGANZNH-DSQUFTABSA-N
Compound name
1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

404
Patents

227.07938 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08666 148.7
[M+Na]+ 250.06860 153.8
[M-H]- 226.07210 147.7
[M+NH4]+ 245.11320 165.6
[M+K]+ 266.04254 152.4
[M+H-H2O]+ 210.07664 144.1
[M+HCOO]- 272.07758 165.7
[M+CH3COO]- 286.09323 184.1
[M+Na-2H]- 248.05405 150.1
[M]+ 227.07883 144.9
[M]- 227.07993 144.9
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