CID 102152571

[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

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]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=CC=C5)O)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(39-12)43-27-25(36)23(34)20(11-38-13(2)30)42-29(27)40-15-8-16(31)21-17(32)10-18(41-19(21)9-15)14-6-4-3-5-7-14/h3-9,12,18,20,22-29,31,33-37H,10-11H2,1-2H3/t12-,18?,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
InChIKey
FJXLUCXTESMUQC-FFQPCMBVSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1949 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.20218 242.6
[M+Na]+ 629.18412 244.8
[M-H]- 605.18762 237.9
[M+NH4]+ 624.22872 243.3
[M+K]+ 645.15806 240.4
[M+H-H2O]+ 589.19216 233.6
[M+HCOO]- 651.19310 245.1
[M+CH3COO]- 665.20875 259.4
[M+Na-2H]- 627.16957 265.4
[M]+ 606.19435 251.3
[M]- 606.19545 251.3
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.