CID 14429496

Trans-o-methylgrandmarin

Structural Information

Molecular Formula
C16H18O6
SMILES
CC1(C(C(C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)OC)O)C
InChI
InChI=1S/C16H18O6/c1-16(2)15(18)14(20-4)12-10(22-16)7-9(19-3)8-5-6-11(17)21-13(8)12/h5-7,14-15,18H,1-4H3
InChIKey
NACAFQOYZHTCHZ-UHFFFAOYSA-N
Compound name
9-hydroxy-5,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11035 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.117626 165.2
[M+Na]+ 329.099568 176.3
[M-H]- 305.103074 171.8
[M+NH4]+ 324.144173 181.8
[M+K]+ 345.073508 176.5
[M+H-H2O]+ 289.107610 158.7
[M+HCOO]- 351.108551 181.9
[M+CH3COO]- 365.124201 205.3
[M+Na-2H]- 327.085016 172.7
[M]+ 306.10980142 172.6
[M]- 306.11089858 172.6
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.