CID 3066198

109736-10-9

Structural Information

Molecular Formula
C29H31NO5
SMILES
CCCCNCC(COC1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)OC)C4=CC=CC=C4)O
InChI
InChI=1S/C29H31NO5/c1-3-4-16-30-18-22(31)19-34-23-12-10-21(11-13-23)27-25-15-14-24(33-2)17-26(25)35-29(32)28(27)20-8-6-5-7-9-20/h5-15,17,22,30-31H,3-4,16,18-19H2,1-2H3
InChIKey
LUOIYABVQOJGON-UHFFFAOYSA-N
Compound name
4-[4-[3-(butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-3-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.2202 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.22748 218.8
[M+Na]+ 496.20942 223.6
[M-H]- 472.21292 228.0
[M+NH4]+ 491.25402 224.7
[M+K]+ 512.18336 219.5
[M+H-H2O]+ 456.21746 206.9
[M+HCOO]- 518.21840 237.1
[M+CH3COO]- 532.23405 239.7
[M+Na-2H]- 494.19487 220.2
[M]+ 473.21965 224.3
[M]- 473.22075 224.3
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.