CID 10810040

Isolicopyranocoumarin

Structural Information

Molecular Formula
C21H20O7
SMILES
CC1(C(CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O)C
InChI
InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3
InChIKey
JHGBGRLHQJNGPN-UHFFFAOYSA-N
Compound name
7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.1209 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128176 188.9
[M+Na]+ 407.110118 199.5
[M-H]- 383.113624 196.3
[M+NH4]+ 402.154723 200.5
[M+K]+ 423.084058 198.2
[M+H-H2O]+ 367.118160 180.6
[M+HCOO]- 429.119101 201.9
[M+CH3COO]- 443.134751 217.7
[M+Na-2H]- 405.095566 193.5
[M]+ 384.12035142 194.0
[M]- 384.12144858 194.0
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