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]+ 385.12818 187.6
[M+Na]+ 407.11012 196.8
[M-H]- 383.11362 195.5
[M+NH4]+ 402.15472 198.6
[M+K]+ 423.08406 195.5
[M+H-H2O]+ 367.11816 178.6
[M+HCOO]- 429.11910 207.3
[M+CH3COO]- 443.13475 219.6
[M+Na-2H]- 405.09557 190.3
[M]+ 384.12035 196.9
[M]- 384.12145 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.