CID 52940094

Salicortin

Structural Information

Molecular Formula
C20H24O10
SMILES
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18?,20?/m1/s1
InChIKey
CZDNLUMNELLDDD-UMMHHTIASA-N
Compound name
[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

96
Patents

424.13693 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14421 193.9
[M+Na]+ 447.12615 196.9
[M-H]- 423.12965 197.1
[M+NH4]+ 442.17075 200.3
[M+K]+ 463.10009 196.6
[M+H-H2O]+ 407.13419 186.0
[M+HCOO]- 469.13513 202.7
[M+CH3COO]- 483.15078 216.0
[M+Na-2H]- 445.11160 192.6
[M]+ 424.13638 192.5
[M]- 424.13748 192.5
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.