CID 3051684

4h-1-benzopyran-4-one, 2-(4-(3-(dibutylamino)propoxy)-3,5-dimethylbenzoyl)-3-methyl-, hydrochloride

Structural Information

Molecular Formula
C30H39NO4
SMILES
CCCCN(CCCC)CCCOC1=C(C=C(C=C1C)C(=O)C2=C(C(=O)C3=CC=CC=C3O2)C)C
InChI
InChI=1S/C30H39NO4/c1-6-8-15-31(16-9-7-2)17-12-18-34-29-21(3)19-24(20-22(29)4)28(33)30-23(5)27(32)25-13-10-11-14-26(25)35-30/h10-11,13-14,19-20H,6-9,12,15-18H2,1-5H3
InChIKey
OHVYUXFOJYWQJS-UHFFFAOYSA-N
Compound name
2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

477.2879 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.29518 225.6
[M+Na]+ 500.27712 230.9
[M-H]- 476.28062 234.2
[M+NH4]+ 495.32172 233.7
[M+K]+ 516.25106 227.5
[M+H-H2O]+ 460.28516 214.6
[M+HCOO]- 522.28610 244.4
[M+CH3COO]- 536.30175 250.3
[M+Na-2H]- 498.26257 222.9
[M]+ 477.28735 235.7
[M]- 477.28845 235.7
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

patents stripe