CID 503269

Chembl301943

Structural Information

Molecular Formula
C18H18O5
SMILES
CC1=C(C(=C2C(=C1OC)C(C[C@H](O2)C3=CC=CC=C3)O)C=O)O
InChI
InChI=1S/C18H18O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,13-14,20-21H,8H2,1-2H3/t13?,14-/m0/s1
InChIKey
DAAVAQORZATFQC-KZUDCZAMSA-N
Compound name
(2S)-4,7-dihydroxy-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.11542 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 171.2
[M+Na]+ 337.10464 179.9
[M-H]- 313.10814 177.5
[M+NH4]+ 332.14924 184.6
[M+K]+ 353.07858 177.0
[M+H-H2O]+ 297.11268 163.7
[M+HCOO]- 359.11362 188.2
[M+CH3COO]- 373.12927 204.9
[M+Na-2H]- 335.09009 174.2
[M]+ 314.11487 173.5
[M]- 314.11597 173.5
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.