CID 131751507

Asacoumarin a

Structural Information

Molecular Formula
C24H30O5
SMILES
CC(=CCC(/C(=C\C(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)/C)O)C
InChI
InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14-
InChIKey
NFXNEAJDYTXPLG-FPMGOWAVSA-N
Compound name
7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.216596 199.8
[M+Na]+ 421.198538 202.6
[M-H]- 397.202044 200.8
[M+NH4]+ 416.243143 208.8
[M+K]+ 437.172478 199.2
[M+H-H2O]+ 381.206580 192.3
[M+HCOO]- 443.207521 211.9
[M+CH3COO]- 457.223171 221.2
[M+Na-2H]- 419.183986 195.9
[M]+ 398.20877142 202.5
[M]- 398.20986858 202.5
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.