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]+ 399.21660 199.8
[M+Na]+ 421.19854 202.6
[M-H]- 397.20204 200.8
[M+NH4]+ 416.24314 208.8
[M+K]+ 437.17248 199.2
[M+H-H2O]+ 381.20658 192.3
[M+HCOO]- 443.20752 211.9
[M+CH3COO]- 457.22317 221.2
[M+Na-2H]- 419.18399 195.9
[M]+ 398.20877 202.5
[M]- 398.20987 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.