CID 154812581

130756-12-6

Structural Information

Molecular Formula
C35H42O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C
InChI
InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15-,22+,24+,26-,27+,28+,29-,33-,34-,35-/m0/s1
InChIKey
UYALDZZEAZIEME-LGIFLTEQSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.2473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.25458 259.6
[M+Na]+ 741.23652 263.3
[M-H]- 717.24002 257.8
[M+NH4]+ 736.28112 261.5
[M+K]+ 757.21046 256.1
[M+H-H2O]+ 701.24456 251.5
[M+HCOO]- 763.24550 263.0
[M+CH3COO]- 777.26115 266.4
[M+Na-2H]- 739.22197 284.6
[M]+ 718.24675 273.6
[M]- 718.24785 273.6
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.