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

11
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

patents stripe