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]+ 307.11763 165.2
[M+Na]+ 329.09957 176.3
[M-H]- 305.10307 171.8
[M+NH4]+ 324.14417 181.8
[M+K]+ 345.07351 176.5
[M+H-H2O]+ 289.10761 158.7
[M+HCOO]- 351.10855 181.9
[M+CH3COO]- 365.12420 205.3
[M+Na-2H]- 327.08502 172.7
[M]+ 306.10980 172.6
[M]- 306.11090 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.