CID 3063087

Brn 5632012

Structural Information

Molecular Formula
C15H20N2O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O
InChI
InChI=1S/C15H20N2O8/c18-8-12(20)14(22)13(21)11(19)7-17(16-25)10(15(23)24)6-9-4-2-1-3-5-9/h1-5,10,12-14,18,20-22H,6-8H2,(H,23,24)/t10-,12+,13+,14+/m0/s1
InChIKey
ISEBKVCGUNSQLZ-IGHBBLSQSA-N
Compound name
(2S)-2-[nitroso-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.12198 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12926 177.8
[M+Na]+ 379.11120 177.4
[M-H]- 355.11470 176.1
[M+NH4]+ 374.15580 186.1
[M+K]+ 395.08514 179.2
[M+H-H2O]+ 339.11924 169.9
[M+HCOO]- 401.12018 193.1
[M+CH3COO]- 415.13583 214.1
[M+Na-2H]- 377.09665 174.3
[M]+ 356.12143 177.6
[M]- 356.12253 177.6
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.