CID 11093171

Akos015965186

Structural Information

Molecular Formula
C28H34O14
SMILES
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C28H34O14/c1-11-19(32)18-15(31)7-16(13-3-5-14(30)6-4-13)40-24(18)12(2)23(11)42-26-22(35)21(34)20(33)17(41-26)8-38-27-25(36)28(37,9-29)10-39-27/h3-6,16-17,20-22,25-27,29-30,32-37H,7-10H2,1-2H3/t16-,17+,20+,21-,22+,25-,26-,27+,28+/m0/s1
InChIKey
KABGCWRGCBCLOH-YFVJAWDISA-N
Compound name
(2S)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1949 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.20218 233.8
[M+Na]+ 617.18412 237.7
[M-H]- 593.18762 230.2
[M+NH4]+ 612.22872 235.3
[M+K]+ 633.15806 236.7
[M+H-H2O]+ 577.19216 225.8
[M+HCOO]- 639.19310 237.3
[M+CH3COO]- 653.20875 241.3
[M+Na-2H]- 615.16957 254.0
[M]+ 594.19435 240.3
[M]- 594.19545 240.3
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.