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
3
Annotation Hits

16
References

45
Patents

326.1213 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.128576 169.5
[M+Na]+ 349.110518 171.1
[M-H]- 325.114024 163.5
[M+NH4]+ 344.155123 176.8
[M+K]+ 365.084458 172.3
[M+H-H2O]+ 309.118560 163.8
[M+HCOO]- 371.119501 175.2
[M+CH3COO]- 385.135151 197.0
[M+Na-2H]- 347.095966 164.2
[M]+ 326.12075142 166.9
[M]- 326.12184858 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

literature stripe

Patent stripe

patents stripe