CID 65783

Schembl94263

Structural Information

Molecular Formula
C24H20O10
SMILES
C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O)O
InChI
InChI=1S/C24H20O10/c25-8-13-12-3-10(23-21(32)20(31)19-16(29)6-11(26)7-18(19)33-23)5-17(30)24(12)34-22(13)9-1-2-14(27)15(28)4-9/h1-7,13,21-23,25-30,32H,8H2/t13-,21+,22+,23-/m1/s1
InChIKey
ZVDHNGCXOXQZDH-GBTFFCSRSA-N
Compound name
(2R,3R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1769
Patents

468.10565 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.112926 206.6
[M+Na]+ 491.094868 213.9
[M-H]- 467.098374 212.3
[M+NH4]+ 486.139473 211.3
[M+K]+ 507.068808 212.3
[M+H-H2O]+ 451.102910 199.5
[M+HCOO]- 513.103851 213.2
[M+CH3COO]- 527.119501 213.5
[M+Na-2H]- 489.080316 204.5
[M]+ 468.10510142 208.3
[M]- 468.10619858 208.3
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