CID 54690983

Tert-butyl 4-(4-{4-hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-2-phenyl-3,6-dihydro-2h-pyran-2-yl}butanoyl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C33H42N2O6S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=CC=C4)O
InChI
InChI=1S/C33H42N2O6S/c1-23(2)25-14-9-10-15-27(25)42-29-26(36)22-33(40-30(29)38,24-12-7-6-8-13-24)17-11-16-28(37)34-18-20-35(21-19-34)31(39)41-32(3,4)5/h6-10,12-15,23,36H,11,16-22H2,1-5H3
InChIKey
YXPNWZUJXDBAEZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]butanoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.27637 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.28365 242.7
[M+Na]+ 617.26559 242.6
[M-H]- 593.26909 249.4
[M+NH4]+ 612.31019 242.1
[M+K]+ 633.23953 240.0
[M+H-H2O]+ 577.27363 231.5
[M+HCOO]- 639.27457 243.5
[M+CH3COO]- 653.29022 254.9
[M+Na-2H]- 615.25104 237.4
[M]+ 594.27582 244.0
[M]- 594.27692 244.0
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.