CID 44257171

7-o-methylpeltogynol

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC2=C(C=C1)[C@H]([C@H]3[C@H](O2)C4=CC(=C(C=C4CO3)O)O)O
InChI
InChI=1S/C17H16O6/c1-21-9-2-3-10-14(5-9)23-16-11-6-13(19)12(18)4-8(11)7-22-17(16)15(10)20/h2-6,15-20H,7H2,1H3/t15-,16-,17+/m1/s1
InChIKey
ITTMSOHPADBFBP-ZACQAIPSSA-N
Compound name
(6aS,7R,12aR)-10-methoxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 167.6
[M+Na]+ 339.08392 176.2
[M-H]- 315.08742 171.8
[M+NH4]+ 334.12852 180.9
[M+K]+ 355.05786 174.7
[M+H-H2O]+ 299.09196 160.5
[M+HCOO]- 361.09290 178.9
[M+CH3COO]- 375.10855 178.1
[M+Na-2H]- 337.06937 174.3
[M]+ 316.09415 169.3
[M]- 316.09525 169.3
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.