CID 54720014

Schembl7443600

Structural Information

Molecular Formula
C27H32N2O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCC(=O)N3CCNCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H32N2O4S/c1-19(2)21-10-6-7-11-23(21)34-25-22(30)18-27(33-26(25)32,20-8-4-3-5-9-20)13-12-24(31)29-16-14-28-15-17-29/h3-11,19,28,30H,12-18H2,1-2H3
InChIKey
NYJKCYONHMEBFH-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

480.20828 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.21556 215.7
[M+Na]+ 503.19750 217.4
[M-H]- 479.20100 221.6
[M+NH4]+ 498.24210 219.1
[M+K]+ 519.17144 212.2
[M+H-H2O]+ 463.20554 204.7
[M+HCOO]- 525.20648 219.0
[M+CH3COO]- 539.22213 220.1
[M+Na-2H]- 501.18295 211.7
[M]+ 480.20773 212.0
[M]- 480.20883 212.0
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.