CID 5324358

Licocoumarin a

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2=O)O)C
InChI
InChI=1S/C25H26O5/c1-14(2)5-8-18-21(26)12-10-17(23(18)28)20-13-16-7-11-22(27)19(9-6-15(3)4)24(16)30-25(20)29/h5-7,10-13,26-28H,8-9H2,1-4H3
InChIKey
UAGJZOLUSRCDEP-UHFFFAOYSA-N
Compound name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

406.178 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 199.8
[M+Na]+ 429.16722 207.7
[M-H]- 405.17072 204.7
[M+NH4]+ 424.21182 208.9
[M+K]+ 445.14116 202.6
[M+H-H2O]+ 389.17526 191.7
[M+HCOO]- 451.17620 213.9
[M+CH3COO]- 465.19185 223.6
[M+Na-2H]- 427.15267 197.3
[M]+ 406.17745 203.0
[M]- 406.17855 203.0
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

patents stripe