CID 10699171

Chembl447130

Structural Information

Molecular Formula
C29H38O15
SMILES
COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
InChIKey
HIBKUVNPLDZFLK-YHRQVHEKSA-N
Compound name
1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.22107 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.22835 241.4
[M+Na]+ 649.21029 244.8
[M-H]- 625.21379 237.3
[M+NH4]+ 644.25489 242.3
[M+K]+ 665.18423 238.7
[M+H-H2O]+ 609.21833 230.4
[M+HCOO]- 671.21927 244.1
[M+CH3COO]- 685.23492 259.4
[M+Na-2H]- 647.19574 264.5
[M]+ 626.22052 248.9
[M]- 626.22162 248.9
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.