CID 44259918

Isognaphalin 8-butyrate

Structural Information

Molecular Formula
C21H20O7
SMILES
CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)OC
InChI
InChI=1S/C21H20O7/c1-4-8-15(23)27-19-14(25-2)11-13(22)16-17(24)21(26-3)18(28-20(16)19)12-9-6-5-7-10-12/h5-7,9-11,22H,4,8H2,1-3H3
InChIKey
YJSTXVOTUMVWLV-UHFFFAOYSA-N
Compound name
(5-hydroxy-3,7-dimethoxy-4-oxo-2-phenylchromen-8-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1209 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128176 187.6
[M+Na]+ 407.110118 196.8
[M-H]- 383.113624 195.5
[M+NH4]+ 402.154723 198.6
[M+K]+ 423.084058 195.5
[M+H-H2O]+ 367.118160 178.6
[M+HCOO]- 429.119101 207.3
[M+CH3COO]- 443.134751 219.6
[M+Na-2H]- 405.095566 190.3
[M]+ 384.12035142 196.9
[M]- 384.12144858 196.9
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.