CID 101591983

8-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one

Structural Information

Molecular Formula
C28H32O15
SMILES
COC1=C(C(=C2C(=O)C=C(OC2=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)OC
InChI
InChI=1S/C28H32O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23,25-27,29-31,33-37H,8-10H2,1-2H3/t15-,18-,20+,23+,25-,26+,27+,28-/m1/s1
InChIKey
MFAXEOJBTQFANX-IPSJCSPLSA-N
Compound name
8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.17413 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 235.6
[M+Na]+ 631.16335 240.4
[M-H]- 607.16685 233.1
[M+NH4]+ 626.20795 237.7
[M+K]+ 647.13729 238.3
[M+H-H2O]+ 591.17139 227.8
[M+HCOO]- 653.17233 239.5
[M+CH3COO]- 667.18798 243.6
[M+Na-2H]- 629.14880 255.2
[M]+ 608.17358 244.3
[M]- 608.17468 244.3
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.