CID 54695467

Nsc647431

Structural Information

Molecular Formula
C26H31NO4
SMILES
CC(C)N(CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C)C(C)C
InChI
InChI=1S/C26H31NO4/c1-16(2)27(17(3)4)15-21(18(5)28)23(19-11-7-6-8-12-19)24-25(29)20-13-9-10-14-22(20)31-26(24)30/h6-14,16-17,21,23,29H,15H2,1-5H3
InChIKey
OUEQETVIEFWKSK-UHFFFAOYSA-N
Compound name
3-[2-[[di(propan-2-yl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2253 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.232576 205.3
[M+Na]+ 444.214518 208.0
[M-H]- 420.218024 212.5
[M+NH4]+ 439.259123 213.8
[M+K]+ 460.188458 207.0
[M+H-H2O]+ 404.222560 195.9
[M+HCOO]- 466.223501 220.2
[M+CH3COO]- 480.239151 236.3
[M+Na-2H]- 442.199966 202.1
[M]+ 421.22475142 208.8
[M]- 421.22584858 208.8
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.