CID 11100628

Desmodol

Structural Information

Molecular Formula
C21H18O6
SMILES
CC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=CC2=O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3
InChIKey
RYSJCVDFCLGDMM-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethylpyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

366.11035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 185.7
[M+Na]+ 389.09957 197.6
[M-H]- 365.10307 193.6
[M+NH4]+ 384.14417 198.3
[M+K]+ 405.07351 195.3
[M+H-H2O]+ 349.10761 177.6
[M+HCOO]- 411.10855 200.0
[M+CH3COO]- 425.12420 196.9
[M+Na-2H]- 387.08502 190.9
[M]+ 366.10980 190.8
[M]- 366.11090 190.8
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