CID 54677718

3,3-(2-thienylidene)-bis-4-hydroxybergapten

Structural Information

Molecular Formula
C29H18O10S
SMILES
COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)C(C4=CC=CS4)C5=C(C6=C(C=C7C(=C6OC)C=CO7)OC5=O)O)O
InChI
InChI=1S/C29H18O10S/c1-34-26-12-5-7-36-14(12)10-16-19(26)24(30)22(28(32)38-16)21(18-4-3-9-40-18)23-25(31)20-17(39-29(23)33)11-15-13(6-8-37-15)27(20)35-2/h3-11,21,30-31H,1-2H3
InChIKey
FRJKYIKTLUXPSO-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[(5-hydroxy-4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-thiophen-2-ylmethyl]-4-methoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.0621 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.06938 225.3
[M+Na]+ 581.05132 243.1
[M+NH4]+ 576.09592 231.4
[M+K]+ 597.02526 241.4
[M-H]- 557.05482 236.0
[M+Na-2H]- 579.03677 228.2
[M]+ 558.06155 231.8
[M]- 558.06265 231.8
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

patents stripe