CID 54676057

4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl methylsulfonate

Structural Information

Molecular Formula
C26H18O9S
SMILES
CS(=O)(=O)OC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C26H18O9S/c1-36(31,32)35-15-12-10-14(11-13-15)20(21-23(27)16-6-2-4-8-18(16)33-25(21)29)22-24(28)17-7-3-5-9-19(17)34-26(22)30/h2-13,20,27-28H,1H3
InChIKey
ZHMPNYTYRGIRRW-UHFFFAOYSA-N
Compound name
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.06714 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.07442 215.3
[M+Na]+ 529.05636 225.1
[M-H]- 505.05986 226.7
[M+NH4]+ 524.10096 219.4
[M+K]+ 545.03030 224.2
[M+H-H2O]+ 489.06440 205.0
[M+HCOO]- 551.06534 227.1
[M+CH3COO]- 565.08099 224.1
[M+Na-2H]- 527.04181 221.4
[M]+ 506.06659 225.5
[M]- 506.06769 225.5
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

No patent data available for this compound.