CID 57390614

38784-79-1

Structural Information

Molecular Formula
C27H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
InChIKey
JYXSWDCPHRTYGU-VYARGGPUSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

45
Patents

594.15845 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.165726 234.4
[M+Na]+ 617.147668 238.3
[M-H]- 593.151174 229.9
[M+NH4]+ 612.192273 235.8
[M+K]+ 633.121608 234.4
[M+H-H2O]+ 577.155710 227.1
[M+HCOO]- 639.156651 237.8
[M+CH3COO]- 653.172301 241.9
[M+Na-2H]- 615.133116 257.5
[M]+ 594.15790142 243.9
[M]- 594.15899858 243.9
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.