CID 54695457

Nsc647407

Structural Information

Molecular Formula
C28H35NO4
SMILES
CC(C)CN(CC(C)C)CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C
InChI
InChI=1S/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3
InChIKey
WLJJKQXSWXBIGG-UHFFFAOYSA-N
Compound name
3-[2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.25662 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.26390 214.7
[M+Na]+ 472.24584 216.5
[M-H]- 448.24934 221.4
[M+NH4]+ 467.29044 222.0
[M+K]+ 488.21978 215.1
[M+H-H2O]+ 432.25388 204.9
[M+HCOO]- 494.25482 228.9
[M+CH3COO]- 508.27047 242.0
[M+Na-2H]- 470.23129 210.5
[M]+ 449.25607 218.8
[M]- 449.25717 218.8
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.