CID 71588801

5'-hydroxy aurapten

Structural Information

Molecular Formula
C19H22O4
SMILES
CC(=CC(C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C
InChI
InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8-
InChIKey
VNADFOGBKXRWGC-ZSOIEALJSA-N
Compound name
7-[(2Z)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 175.0
[M+Na]+ 337.14102 180.9
[M-H]- 313.14452 178.3
[M+NH4]+ 332.18562 188.6
[M+K]+ 353.11496 178.0
[M+H-H2O]+ 297.14906 168.0
[M+HCOO]- 359.15000 192.0
[M+CH3COO]- 373.16565 205.9
[M+Na-2H]- 335.12647 176.5
[M]+ 314.15125 178.4
[M]- 314.15235 178.4
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.