CID 21155963

Embinin

Structural Information

Molecular Formula
C29H34O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
InChI
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
OXTGLFRGBDFBHI-ZXWKGARDSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1949 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.20218 240.5
[M+Na]+ 629.18412 244.8
[M-H]- 605.18762 236.3
[M+NH4]+ 624.22872 242.0
[M+K]+ 645.15806 239.3
[M+H-H2O]+ 589.19216 232.8
[M+HCOO]- 651.19310 243.9
[M+CH3COO]- 665.20875 247.8
[M+Na-2H]- 627.16957 263.7
[M]+ 606.19435 251.0
[M]- 606.19545 251.0
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.