CID 323273

7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Structural Information

Molecular Formula
C16H22O10
SMILES
C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
InChI
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
InChIKey
ZJDOESGVOWAULF-UHFFFAOYSA-N
Compound name
7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

941
Patents

374.1213 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12858 181.6
[M+Na]+ 397.11052 187.0
[M+NH4]+ 392.15512 183.9
[M+K]+ 413.08446 189.9
[M-H]- 373.11402 181.3
[M+Na-2H]- 395.09597 176.9
[M]+ 374.12075 181.5
[M]- 374.12185 181.5
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

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