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]+ 315.159076 175.0
[M+Na]+ 337.141018 180.9
[M-H]- 313.144524 178.3
[M+NH4]+ 332.185623 188.6
[M+K]+ 353.114958 178.0
[M+H-H2O]+ 297.149060 168.0
[M+HCOO]- 359.150001 192.0
[M+CH3COO]- 373.165651 205.9
[M+Na-2H]- 335.126466 176.5
[M]+ 314.15125142 178.4
[M]- 314.15234858 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.