CID 166451878

3'-dehydromangiferin

Structural Information

Molecular Formula
C19H16O11
SMILES
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C19H16O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,18-23,25-26,28H,4H2/t11-,15-,18-,19+/m1/s1
InChIKey
BCCQEDNNRWQNFZ-OWCDTVLYSA-N
Compound name
2-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-1,3,6,7-tetrahydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06927 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07655 192.5
[M+Na]+ 443.05849 202.0
[M-H]- 419.06199 195.4
[M+NH4]+ 438.10309 197.8
[M+K]+ 459.03243 201.6
[M+H-H2O]+ 403.06653 184.4
[M+HCOO]- 465.06747 200.4
[M+CH3COO]- 479.08312 220.4
[M+Na-2H]- 441.04394 194.0
[M]+ 420.06872 196.3
[M]- 420.06982 196.3
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

No patent data available for this compound.