CID 14213970

Trans-grandmarin

Structural Information

Molecular Formula
C15H16O6
SMILES
CC1(C(C(C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)O)O)C
InChI
InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3
InChIKey
RRUHFAXVNXSPNG-UHFFFAOYSA-N
Compound name
9,10-dihydroxy-5-methoxy-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

292.0947 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 161.4
[M+Na]+ 315.08392 172.5
[M-H]- 291.08742 166.8
[M+NH4]+ 310.12852 177.9
[M+K]+ 331.05786 172.0
[M+H-H2O]+ 275.09196 155.4
[M+HCOO]- 337.09290 176.9
[M+CH3COO]- 351.10855 200.2
[M+Na-2H]- 313.06937 168.9
[M]+ 292.09415 166.7
[M]- 292.09525 166.7
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

No patent data available for this compound.