CID 14187587

Isoglycycoumarin

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
InChI
InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
InChIKey
PHHAXWBLJNBVNS-UHFFFAOYSA-N
Compound name
7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

321
Patents

368.12598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.5
[M+Na]+ 391.11520 196.0
[M-H]- 367.11870 193.9
[M+NH4]+ 386.15980 198.3
[M+K]+ 407.08914 194.4
[M+H-H2O]+ 351.12324 176.9
[M+HCOO]- 413.12418 200.0
[M+CH3COO]- 427.13983 196.5
[M+Na-2H]- 389.10065 190.8
[M]+ 368.12543 190.3
[M]- 368.12653 190.3
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