CID 131750832

Np-000004(11)

Structural Information

Molecular Formula
C26H28O14
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1
InChIKey
TUIJPUWSXVFWSH-FBMRRHFKSA-N
Compound name
8-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

564.1479 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 226.5
[M+Na]+ 587.13712 227.7
[M+NH4]+ 582.18172 226.5
[M+K]+ 603.11106 232.8
[M-H]- 563.14062 220.0
[M+Na-2H]- 585.12257 241.5
[M]+ 564.14735 224.5
[M]- 564.14845 224.5
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

patents stripe