CID 101992987

7-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-5-[(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]oxychromen-4-one

Structural Information

Molecular Formula
C30H36O17
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O)OC
InChI
InChI=1S/C30H36O17/c1-40-12-6-4-11(5-7-12)14-8-13(32)17-25(44-14)27(41-2)24(39)28(42-3)26(17)47-30-23(38)21(36)19(34)16(46-30)10-43-29-22(37)20(35)18(33)15(9-31)45-29/h4-8,15-16,18-23,29-31,33-39H,9-10H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,29-,30+/m1/s1
InChIKey
PDOZWYOOYIYRHV-VQTCWHLBSA-N
Compound name
7-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-5-[(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]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.19525 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.202526 248.8
[M+Na]+ 691.184468 252.6
[M-H]- 667.187974 244.9
[M+NH4]+ 686.229073 250.2
[M+K]+ 707.158408 247.2
[M+H-H2O]+ 651.192510 242.1
[M+HCOO]- 713.193451 251.9
[M+CH3COO]- 727.209101 255.6
[M+Na-2H]- 689.169916 272.0
[M]+ 668.19470142 257.6
[M]- 668.19579858 257.6
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.