CID 11169063

162857-78-5

Structural Information

Molecular Formula
C25H28O15
SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O
InChI
InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1
InChIKey
LLJUCXMVRPAONX-AYATVRNWSA-N
Compound name
2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

568.1428 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.15008 225.8
[M+Na]+ 591.13202 230.3
[M-H]- 567.13552 222.7
[M+NH4]+ 586.17662 227.8
[M+K]+ 607.10596 229.7
[M+H-H2O]+ 551.14006 219.3
[M+HCOO]- 613.14100 229.9
[M+CH3COO]- 627.15665 234.1
[M+Na-2H]- 589.11747 244.5
[M]+ 568.14225 234.0
[M]- 568.14335 234.0
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

No patent data available for this compound.