CID 502062

Schembl7247052

Structural Information

Molecular Formula
C24H24O6S
SMILES
CCCC1=CC(=O)OC2=CC(=C3C=CC(OC3=C12)(C)C)OS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C24H24O6S/c1-5-6-16-13-21(25)28-20-14-19(18-11-12-24(3,4)29-23(18)22(16)20)30-31(26,27)17-9-7-15(2)8-10-17/h7-14H,5-6H2,1-4H3
InChIKey
WVMIAZPMJQAILC-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

440.12936 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13664 202.3
[M+Na]+ 463.11858 212.8
[M-H]- 439.12208 212.6
[M+NH4]+ 458.16318 213.8
[M+K]+ 479.09252 211.1
[M+H-H2O]+ 423.12662 193.7
[M+HCOO]- 485.12756 214.6
[M+CH3COO]- 499.14321 229.8
[M+Na-2H]- 461.10403 208.6
[M]+ 440.12881 212.9
[M]- 440.12991 212.9
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