CID 122851

Licopyranocoumarin

Structural Information

Molecular Formula
C21H20O7
SMILES
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO
InChI
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
InChIKey
MOBCUWLJOZHPQL-UHFFFAOYSA-N
Compound name
7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

45
Patents

384.1209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 188.6
[M+Na]+ 407.11012 198.3
[M-H]- 383.11362 195.5
[M+NH4]+ 402.15472 199.9
[M+K]+ 423.08406 196.8
[M+H-H2O]+ 367.11816 180.1
[M+HCOO]- 429.11910 201.6
[M+CH3COO]- 443.13475 216.2
[M+Na-2H]- 405.09557 193.8
[M]+ 384.12035 193.2
[M]- 384.12145 193.2
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