CID 102153897

2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C29H36O15
SMILES
CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)CC(O2)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H36O15/c1-10-25(43-28-23(38)21(36)19(34)16(8-30)41-28)11(2)27(44-29-24(39)22(37)20(35)17(9-31)42-29)18-14(33)7-15(40-26(10)18)12-3-5-13(32)6-4-12/h3-6,15-17,19-24,28-32,34-39H,7-9H2,1-2H3/t15?,16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1
InChIKey
SEEIWDVLJZGKIS-RNPPGEDZSA-N
Compound name
2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.20544 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.21272 239.8
[M+Na]+ 647.19466 242.9
[M-H]- 623.19816 234.5
[M+NH4]+ 642.23926 240.7
[M+K]+ 663.16860 239.3
[M+H-H2O]+ 607.20270 232.9
[M+HCOO]- 669.20364 242.6
[M+CH3COO]- 683.21929 246.6
[M+Na-2H]- 645.18011 264.0
[M]+ 624.20489 247.1
[M]- 624.20599 247.1
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.