CID 26948

Rutamarin

Structural Information

Molecular Formula
C21H24O5
SMILES
CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C
InChI
InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3
InChIKey
AWMHMGFGCLBSAY-UHFFFAOYSA-N
Compound name
2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

92
Patents

356.16238 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 183.5
[M+Na]+ 379.15160 192.0
[M-H]- 355.15510 190.5
[M+NH4]+ 374.19620 198.2
[M+K]+ 395.12554 191.2
[M+H-H2O]+ 339.15964 178.8
[M+HCOO]- 401.16058 198.3
[M+CH3COO]- 415.17623 217.1
[M+Na-2H]- 377.13705 188.4
[M]+ 356.16183 190.7
[M]- 356.16293 190.7
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