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]+ 357.129256 177.8
[M+Na]+ 379.111198 177.4
[M-H]- 355.114704 176.1
[M+NH4]+ 374.155803 186.1
[M+K]+ 395.085138 179.2
[M+H-H2O]+ 339.119240 169.9
[M+HCOO]- 401.120181 193.1
[M+CH3COO]- 415.135831 214.1
[M+Na-2H]- 377.096646 174.3
[M]+ 356.12143142 177.6
[M]- 356.12252858 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.