CID 54686229

Nsc647598

Structural Information

Molecular Formula
C32H33N3O4
SMILES
C1CCN(C1)CC/C(=N\NC(=O)CC2=CC=CC=C2)/CC(C3=CC=CC=C3)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C32H33N3O4/c36-29(21-23-11-3-1-4-12-23)34-33-25(17-20-35-18-9-10-19-35)22-27(24-13-5-2-6-14-24)30-31(37)26-15-7-8-16-28(26)39-32(30)38/h1-8,11-16,27,37H,9-10,17-22H2,(H,34,36)/b33-25+
InChIKey
APBBCAWLTXBCGG-INKHBPHZSA-N
Compound name
N-[(Z)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.24713 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.25441 226.7
[M+Na]+ 546.23635 226.9
[M-H]- 522.23985 237.7
[M+NH4]+ 541.28095 229.8
[M+K]+ 562.21029 222.2
[M+H-H2O]+ 506.24439 214.2
[M+HCOO]- 568.24533 242.6
[M+CH3COO]- 582.26098 231.8
[M+Na-2H]- 544.22180 224.9
[M]+ 523.24658 225.3
[M]- 523.24768 225.3
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.