CID 6477930

N-[(5-{2-[4-(thioxobutyl)phenyl]vinyl}-2-oxo(3-4,5-dihydrofurylidene))methoxy]{6-[(4-{3-[(methylethyl)amino](2-pyridyl)}piperazinyl)carbonyl](3-pyridyl)}carboxamide

Structural Information

Molecular Formula
C36H40N6O5S
SMILES
CCCC(=S)C1=CC=C(C=C1)/C=C/C2C/C(=C\ONC(=O)C3=CN=C(C=C3)C(=O)N4CCN(CC4)C5=C(C=CC=N5)NC(C)C)/C(=O)O2
InChI
InChI=1S/C36H40N6O5S/c1-4-6-32(48)26-11-8-25(9-12-26)10-14-29-21-28(36(45)47-29)23-46-40-34(43)27-13-15-31(38-22-27)35(44)42-19-17-41(18-20-42)33-30(39-24(2)3)7-5-16-37-33/h5,7-16,22-24,29,39H,4,6,17-21H2,1-3H3,(H,40,43)/b14-10+,28-23+
InChIKey
MFSXXJNYNFJGLC-APPWEACSSA-N
Compound name
N-[(E)-[5-[(E)-2-(4-butanethioylphenyl)ethenyl]-2-oxooxolan-3-ylidene]methoxy]-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.2781 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.28538 258.5
[M+Na]+ 691.26732 257.0
[M-H]- 667.27082 267.5
[M+NH4]+ 686.31192 251.4
[M+K]+ 707.24126 250.9
[M+H-H2O]+ 651.27536 245.5
[M+HCOO]- 713.27630 262.1
[M+CH3COO]- 727.29195 275.2
[M+Na-2H]- 689.25277 249.3
[M]+ 668.27755 256.9
[M]- 668.27865 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.