CID 11585181

Schembl26565202

Structural Information

Molecular Formula
C27H32O15
SMILES
C1C(OC2=C(C(=C(C(=C2C1=O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2/t11?,12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKey
KLDARLGFVGIIIL-NZCHJKHZSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

596.17413 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 230.9
[M+Na]+ 619.16335 234.0
[M-H]- 595.16685 225.3
[M+NH4]+ 614.20795 231.9
[M+K]+ 635.13729 231.9
[M+H-H2O]+ 579.17139 224.3
[M+HCOO]- 641.17233 233.9
[M+CH3COO]- 655.18798 238.1
[M+Na-2H]- 617.14880 255.4
[M]+ 596.17358 238.0
[M]- 596.17468 238.0
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

patents stripe