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]+ 460.21184 214.4
[M+Na]+ 482.19378 219.3
[M-H]- 458.19728 223.9
[M+NH4]+ 477.23838 220.8
[M+K]+ 498.16772 216.1
[M+H-H2O]+ 442.20182 203.0
[M+HCOO]- 504.20276 232.1
[M+CH3COO]- 518.21841 237.9
[M+Na-2H]- 480.17923 215.2
[M]+ 459.20401 219.1
[M]- 459.20511 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.