CID 357300

Methylrhodomelol

Structural Information

Molecular Formula
C14H14Br2O8
SMILES
COC1(C(=O)OC2C1(OCC2O)O)CC3=CC(=C(C(=C3Br)Br)O)O
InChI
InChI=1S/C14H14Br2O8/c1-22-13(3-5-2-6(17)10(19)9(16)8(5)15)12(20)24-11-7(18)4-23-14(11,13)21/h2,7,11,17-19,21H,3-4H2,1H3
InChIKey
QUEJCPPCMOGGFC-UHFFFAOYSA-N
Compound name
6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6a-dihydroxy-6-methoxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.90555 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.91283 177.3
[M+Na]+ 490.89477 187.3
[M-H]- 466.89827 184.4
[M+NH4]+ 485.93937 193.3
[M+K]+ 506.86871 175.1
[M+H-H2O]+ 450.90281 187.5
[M+HCOO]- 512.90375 185.8
[M+CH3COO]- 526.91940 219.1
[M+Na-2H]- 488.88022 180.4
[M]+ 467.90500 213.7
[M]- 467.90610 213.7
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.