CID 169492794

Chebi:228151

Structural Information

Molecular Formula
C15H21NO8
SMILES
C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C15H21NO8/c17-9-3-1-8(2-4-9)5-10(14(21)22)16-7-15(23)13(20)12(19)11(18)6-24-15/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/t10-,11+,12+,13-,15+/m0/s1
InChIKey
FWMCIFGEKHMBGO-IHWVXMPCSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1267 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13398 176.2
[M+Na]+ 366.11592 179.1
[M-H]- 342.11942 175.2
[M+NH4]+ 361.16052 185.2
[M+K]+ 382.08986 178.0
[M+H-H2O]+ 326.12396 170.0
[M+HCOO]- 388.12490 186.4
[M+CH3COO]- 402.14055 202.0
[M+Na-2H]- 364.10137 176.2
[M]+ 343.12615 172.2
[M]- 343.12725 172.2
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.