CID 49393

1-alpha-l-arabinopyranosyl-6-nitroindole

Structural Information

Molecular Formula
C13H14N2O7
SMILES
C1[C@H](C(C([C@@H](O1)ON2C=CC3=C2C=C(C=C3)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C13H14N2O7/c16-10-6-21-13(12(18)11(10)17)22-14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2/t10-,11?,12?,13+/m1/s1
InChIKey
XHQAZNRJHYVWQB-XVSSEFHLSA-N
Compound name
(2S,5R)-2-(6-nitroindol-1-yl)oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0801 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08738 162.2
[M+Na]+ 333.06932 168.7
[M-H]- 309.07282 166.1
[M+NH4]+ 328.11392 174.1
[M+K]+ 349.04326 162.7
[M+H-H2O]+ 293.07736 159.8
[M+HCOO]- 355.07830 179.6
[M+CH3COO]- 369.09395 191.0
[M+Na-2H]- 331.05477 168.2
[M]+ 310.07955 161.1
[M]- 310.08065 161.1
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.