CID 44257100

Isophylloflavanine

Structural Information

Molecular Formula
C35H32O13
SMILES
C1[C@@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)OC(=O)C[C@H](CCC6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30-,34+/m0/s1
InChIKey
KANDXLFAMPKTSR-WAVQYHQUSA-N
Compound name
[(4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5-hydroxy-2-oxo-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-9-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.18427 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.19155 246.5
[M+Na]+ 683.17349 252.5
[M-H]- 659.17699 245.1
[M+NH4]+ 678.21809 249.4
[M+K]+ 699.14743 245.5
[M+H-H2O]+ 643.18153 234.4
[M+HCOO]- 705.18247 251.0
[M+CH3COO]- 719.19812 254.7
[M+Na-2H]- 681.15894 269.1
[M]+ 660.18372 266.8
[M]- 660.18482 266.8
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.