CID 496380

Nsc687949

Structural Information

Molecular Formula
C24H24O7S
SMILES
CCCC1=CC(=O)OC2=C3C(=CC(=C12)OS(=O)(=O)C4=CC=C(C=C4)C)OC(C(C3=O)C)C
InChI
InChI=1S/C24H24O7S/c1-5-6-16-11-20(25)30-24-21(16)19(12-18-22(24)23(26)14(3)15(4)29-18)31-32(27,28)17-9-7-13(2)8-10-17/h7-12,14-15H,5-6H2,1-4H3
InChIKey
DCUJYOOKZKZRJU-UHFFFAOYSA-N
Compound name
(8,9-dimethyl-2,10-dioxo-4-propyl-8,9-dihydropyrano[2,3-h]chromen-5-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.12427 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13155 205.6
[M+Na]+ 479.11349 215.4
[M-H]- 455.11699 215.8
[M+NH4]+ 474.15809 214.5
[M+K]+ 495.08743 213.9
[M+H-H2O]+ 439.12153 196.9
[M+HCOO]- 501.12247 216.6
[M+CH3COO]- 515.13812 235.2
[M+Na-2H]- 477.09894 208.6
[M]+ 456.12372 215.8
[M]- 456.12482 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.