CID 54679661

Nsc647275

Structural Information

Molecular Formula
C26H27NO4
SMILES
CC(=O)C(CN(CC=C)CC=C)C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C26H27NO4/c1-4-15-27(16-5-2)17-21(18(3)28)23(19-11-7-6-8-12-19)24-25(29)20-13-9-10-14-22(20)31-26(24)30/h4-14,21,23,29H,1-2,15-17H2,3H3
InChIKey
IOCCDVLNDBHVFM-UHFFFAOYSA-N
Compound name
3-[2-[[bis(prop-2-enyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.194 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20128 203.9
[M+Na]+ 440.18322 207.9
[M-H]- 416.18672 211.0
[M+NH4]+ 435.22782 212.6
[M+K]+ 456.15716 204.2
[M+H-H2O]+ 400.19126 194.2
[M+HCOO]- 462.19220 221.2
[M+CH3COO]- 476.20785 233.1
[M+Na-2H]- 438.16867 203.0
[M]+ 417.19345 207.2
[M]- 417.19455 207.2
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.