CID 29986393

1260611-56-0

Structural Information

Molecular Formula
C15H21NO8
SMILES
CNC[C@@H](C1=CC(=CC=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C15H21NO8/c1-16-6-9(7-3-2-4-8(17)5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKey
LLVNMYWZQNTXNV-QBOXMOKDSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.1267 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.133976 176.0
[M+Na]+ 366.115918 179.1
[M-H]- 342.119424 176.4
[M+NH4]+ 361.160523 183.9
[M+K]+ 382.089858 178.5
[M+H-H2O]+ 326.123960 168.6
[M+HCOO]- 388.124901 187.7
[M+CH3COO]- 402.140551 205.7
[M+Na-2H]- 364.101366 174.3
[M]+ 343.12615142 173.6
[M]- 343.12724858 173.6
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.