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]+ 625.212716 239.8
[M+Na]+ 647.194658 242.9
[M-H]- 623.198164 234.5
[M+NH4]+ 642.239263 240.7
[M+K]+ 663.168598 239.3
[M+H-H2O]+ 607.202700 232.9
[M+HCOO]- 669.203641 242.6
[M+CH3COO]- 683.219291 246.6
[M+Na-2H]- 645.180106 264.0
[M]+ 624.20489142 247.1
[M]- 624.20598858 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.