CID 54679916

Nsc686395

Structural Information

Molecular Formula
C23H14O6S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CS3)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C23H14O6S/c24-20-12-6-1-3-8-14(12)28-22(26)18(20)17(16-10-5-11-30-16)19-21(25)13-7-2-4-9-15(13)29-23(19)27/h1-11,17,24-25H
InChIKey
VGJKTZUBVAMNAZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-thiophen-2-ylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

418.05112 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05840 194.5
[M+Na]+ 441.04034 206.2
[M-H]- 417.04384 206.9
[M+NH4]+ 436.08494 205.1
[M+K]+ 457.01428 203.0
[M+H-H2O]+ 401.04838 187.5
[M+HCOO]- 463.04932 209.6
[M+CH3COO]- 477.06497 205.8
[M+Na-2H]- 439.02579 197.7
[M]+ 418.05057 202.7
[M]- 418.05167 202.7
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

patents stripe