CID 5321428

Spherosinin

Structural Information

Molecular Formula
C22H24O5
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
InChI
InChI=1S/C22H24O5/c1-22(2)8-7-13-9-14-10-15(12-26-18(14)11-19(13)27-22)16-5-6-17(23)21(25-4)20(16)24-3/h5-9,11,15,23H,10,12H2,1-4H3
InChIKey
DVQGSNPWOLEDRV-UHFFFAOYSA-N
Compound name
4-(2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl)-2,3-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

368.16238 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16966 188.3
[M+Na]+ 391.15160 196.8
[M-H]- 367.15510 197.0
[M+NH4]+ 386.19620 201.6
[M+K]+ 407.12554 195.6
[M+H-H2O]+ 351.15964 179.2
[M+HCOO]- 413.16058 202.2
[M+CH3COO]- 427.17623 198.8
[M+Na-2H]- 389.13705 193.0
[M]+ 368.16183 192.4
[M]- 368.16293 192.4
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