CID 101799

Helicin

Structural Information

Molecular Formula
C13H16O7
SMILES
C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey
BGOFCVIGEYGEOF-UJPOAAIJSA-N
Compound name
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30454
Patents

284.0896 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.096876 160.4
[M+Na]+ 307.078818 166.8
[M-H]- 283.082324 162.7
[M+NH4]+ 302.123423 172.2
[M+K]+ 323.052758 165.1
[M+H-H2O]+ 267.086860 153.8
[M+HCOO]- 329.087801 175.3
[M+CH3COO]- 343.103451 191.4
[M+Na-2H]- 305.064266 162.0
[M]+ 284.08905142 159.7
[M]- 284.09014858 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe