CID 134369

Marsupsin

Structural Information

Molecular Formula
C16H14O6
SMILES
COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3
InChIKey
IQTGAKWQIFFPQX-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

44
Patents

302.07904 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 164.2
[M+Na]+ 325.06826 174.2
[M-H]- 301.07176 169.9
[M+NH4]+ 320.11286 181.1
[M+K]+ 341.04220 171.4
[M+H-H2O]+ 285.07630 158.8
[M+HCOO]- 347.07724 182.8
[M+CH3COO]- 361.09289 196.5
[M+Na-2H]- 323.05371 168.6
[M]+ 302.07849 167.8
[M]- 302.07959 167.8
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

patents stripe