CID 54720012

Schembl7442221

Structural Information

Molecular Formula
C27H31NO5S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCC(=O)N3CCOCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H31NO5S/c1-19(2)21-10-6-7-11-23(21)34-25-22(29)18-27(33-26(25)31,20-8-4-3-5-9-20)13-12-24(30)28-14-16-32-17-15-28/h3-11,19,29H,12-18H2,1-2H3
InChIKey
LWSTZGLQQUKWPL-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-morpholin-4-yl-3-oxopropyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

481.1923 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.19958 216.4
[M+Na]+ 504.18152 218.7
[M-H]- 480.18502 225.8
[M+NH4]+ 499.22612 220.5
[M+K]+ 520.15546 216.3
[M+H-H2O]+ 464.18956 205.7
[M+HCOO]- 526.19050 221.9
[M+CH3COO]- 540.20615 233.2
[M+Na-2H]- 502.16697 213.3
[M]+ 481.19175 215.9
[M]- 481.19285 215.9
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.