CID 458015

Nsc600835

Structural Information

Molecular Formula
C16H18O4
SMILES
CC1CC(OC2=C1C(=O)OC3=C2C=CC(=C3)C)(C)CO
InChI
InChI=1S/C16H18O4/c1-9-4-5-11-12(6-9)19-15(18)13-10(2)7-16(3,8-17)20-14(11)13/h4-6,10,17H,7-8H2,1-3H3
InChIKey
VYKZQSIDPYSUDZ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2,4,8-trimethyl-3,4-dihydropyrano[3,2-c]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 159.8
[M+Na]+ 297.10972 170.5
[M-H]- 273.11322 166.1
[M+NH4]+ 292.15432 177.7
[M+K]+ 313.08366 169.1
[M+H-H2O]+ 257.11776 153.5
[M+HCOO]- 319.11870 176.2
[M+CH3COO]- 333.13435 199.3
[M+Na-2H]- 295.09517 167.5
[M]+ 274.11995 163.7
[M]- 274.12105 163.7
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.