CID 3066713

111038-37-0

Structural Information

Molecular Formula
C28H29NO5
SMILES
CC(C)NCC(COC1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)OC)C4=CC=CC=C4)O
InChI
InChI=1S/C28H29NO5/c1-18(2)29-16-21(30)17-33-22-11-9-20(10-12-22)26-24-14-13-23(32-3)15-25(24)34-28(31)27(26)19-7-5-4-6-8-19/h4-15,18,21,29-30H,16-17H2,1-3H3
InChIKey
BLQSVYLPNWHPKH-UHFFFAOYSA-N
Compound name
4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-7-methoxy-3-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.20456 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.211836 214.4
[M+Na]+ 482.193778 219.3
[M-H]- 458.197284 223.9
[M+NH4]+ 477.238383 220.8
[M+K]+ 498.167718 216.1
[M+H-H2O]+ 442.201820 203.0
[M+HCOO]- 504.202761 232.1
[M+CH3COO]- 518.218411 237.9
[M+Na-2H]- 480.179226 215.2
[M]+ 459.20401142 219.1
[M]- 459.20510858 219.1
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.