CID 11050315

Miconioside a

Structural Information

Molecular Formula
C29H36O14
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@H]([C@H](CO4)O)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C29H36O14/c1-11-20(32)19-15(30)8-17(13-4-6-14(38-3)7-5-13)41-27(19)12(2)26(11)43-29-25(37)23(35)22(34)18(42-29)10-40-28-24(36)21(33)16(31)9-39-28/h4-7,16-18,21-25,28-29,31-37H,8-10H2,1-3H3/t16-,17-,18+,21-,22+,23-,24+,25+,28-,29-/m0/s1
InChIKey
CUEAVYXDEUPPTP-LNRHCFMRSA-N
Compound name
(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.2105 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.21778 241.0
[M+Na]+ 631.19972 244.1
[M-H]- 607.20322 235.7
[M+NH4]+ 626.24432 241.8
[M+K]+ 647.17366 239.7
[M+H-H2O]+ 591.20776 233.3
[M+HCOO]- 653.20870 243.7
[M+CH3COO]- 667.22435 247.7
[M+Na-2H]- 629.18517 264.5
[M]+ 608.20995 248.6
[M]- 608.21105 248.6
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.