CID 76064178

Ns00116999

Structural Information

Molecular Formula
C14H19NO8
SMILES
C1=CC(=C(C=C1CCN)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)
InChIKey
CQASRCDNLNMIJY-UHFFFAOYSA-N
Compound name
6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

329.11105 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11833 172.7
[M+Na]+ 352.10027 177.4
[M-H]- 328.10377 173.1
[M+NH4]+ 347.14487 181.3
[M+K]+ 368.07421 176.1
[M+H-H2O]+ 312.10831 165.5
[M+HCOO]- 374.10925 185.0
[M+CH3COO]- 388.12490 202.9
[M+Na-2H]- 350.08572 170.9
[M]+ 329.11050 170.1
[M]- 329.11160 170.1
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

No patent data available for this compound.