CID 24847444

Tryptophan, n-d-fructosyl-, nitrosated

Structural Information

Molecular Formula
C17H21N3O8
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N(CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O
InChI
InChI=1S/C17H21N3O8/c21-8-14(23)16(25)15(24)13(22)7-20(19-28)12(17(26)27)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12,14-16,18,21,23-25H,5,7-8H2,(H,26,27)/t12-,14+,15+,16+/m0/s1
InChIKey
CDMWYTBIDLVDTE-LCGIIJARSA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-[nitroso-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.13287 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14015 184.8
[M+Na]+ 418.12209 185.2
[M-H]- 394.12559 182.3
[M+NH4]+ 413.16669 192.4
[M+K]+ 434.09603 186.0
[M+H-H2O]+ 378.13013 177.3
[M+HCOO]- 440.13107 198.4
[M+CH3COO]- 454.14672 219.4
[M+Na-2H]- 416.10754 182.2
[M]+ 395.13232 185.4
[M]- 395.13342 185.4
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.