CID 54688506

Hydroxycoumarin deriv. 32

Structural Information

Molecular Formula
C27H26O5
SMILES
COC1=CC=CC=C1CCCCC2=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)OC2=O)O
InChI
InChI=1S/C27H26O5/c1-30-24-14-8-6-12-20(24)11-5-7-13-23-26(28)22-16-15-21(17-25(22)32-27(23)29)31-18-19-9-3-2-4-10-19/h2-4,6,8-10,12,14-17,28H,5,7,11,13,18H2,1H3
InChIKey
UEVBQVZVXCNSBL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.178 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18528 206.6
[M+Na]+ 453.16722 213.7
[M-H]- 429.17072 216.3
[M+NH4]+ 448.21182 214.8
[M+K]+ 469.14116 209.2
[M+H-H2O]+ 413.17526 195.2
[M+HCOO]- 475.17620 225.6
[M+CH3COO]- 489.19185 227.9
[M+Na-2H]- 451.15267 209.5
[M]+ 430.17745 212.7
[M]- 430.17855 212.7
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.