CID 15560023

(1s,4ar,5r,7s,7ar)-4,7-dimethyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol

Structural Information

Molecular Formula
C16H26O10
SMILES
CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H26O10/c1-6-5-24-14(12-15(2,22)3-8(18)16(6,12)23)26-13-11(21)10(20)9(19)7(4-17)25-13/h5,7-14,17-23H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,13+,14+,15+,16-/m1/s1
InChIKey
IPTRSKQQZMUJQM-AEKJLLHFSA-N
Compound name
(1S,4aR,5R,7S,7aR)-4,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1526 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15988 182.1
[M+Na]+ 401.14182 187.7
[M-H]- 377.14532 182.0
[M+NH4]+ 396.18642 193.9
[M+K]+ 417.11576 187.7
[M+H-H2O]+ 361.14986 179.5
[M+HCOO]- 423.15080 186.3
[M+CH3COO]- 437.16645 206.5
[M+Na-2H]- 399.12727 182.6
[M]+ 378.15205 181.3
[M]- 378.15315 181.3
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

No patent data available for this compound.