CID 168475443

Hercynyl-seglcnac selenoxide

Structural Information

Molecular Formula
C17H29N4O8Se
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[Se](=O)C2=NC=C(N2)C[C@@H](C(=O)O)[N+](C)(C)C)CO)O)O
InChI
InChI=1S/C17H28N4O8Se/c1-8(23)19-12-14(25)13(24)11(7-22)29-16(12)30(28)17-18-6-9(20-17)5-10(15(26)27)21(2,3)4/h6,10-14,16,22,24-25H,5,7H2,1-4H3,(H2-,18,19,20,23,26,27)/p+1/t10-,11+,12+,13+,14+,16-,30?/m0/s1
InChIKey
DCZKGZKGWVFKRN-YCMHKJCISA-O
Compound name
[(1S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]seleninyl-1H-imidazol-5-yl]-1-carboxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.11505 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.12233 206.3
[M+Na]+ 520.10427 206.6
[M-H]- 496.10777 205.5
[M+NH4]+ 515.14887 209.3
[M+K]+ 536.07821 200.7
[M+H-H2O]+ 480.11231 201.3
[M+HCOO]- 542.11325 213.6
[M+CH3COO]- 556.12890 221.5
[M+Na-2H]- 518.08972 204.3
[M]+ 497.11450 202.4
[M]- 497.11560 202.4
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.