CID 5460038

Rutinose

Structural Information

Molecular Formula
C12H22O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O
InChI
InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKey
CPYCUQCIDSHOHI-IFLAJBTPSA-N
Compound name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

44
Patents

326.1213 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12858 169.5
[M+Na]+ 349.11052 171.1
[M-H]- 325.11402 163.5
[M+NH4]+ 344.15512 176.8
[M+K]+ 365.08446 172.3
[M+H-H2O]+ 309.11856 163.8
[M+HCOO]- 371.11950 175.2
[M+CH3COO]- 385.13515 197.0
[M+Na-2H]- 347.09597 164.2
[M]+ 326.12075 166.9
[M]- 326.12185 166.9
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.