CID 54720013

Schembl7436986

Structural Information

Molecular Formula
C27H31NO4S2
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCC(=O)N3CCSCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H31NO4S2/c1-19(2)21-10-6-7-11-23(21)34-25-22(29)18-27(32-26(25)31,20-8-4-3-5-9-20)13-12-24(30)28-14-16-33-17-15-28/h3-11,19,29H,12-18H2,1-2H3
InChIKey
NQMLLTOJWYVBKH-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-oxo-3-thiomorpholin-4-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

17
Patents

497.16946 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.17674 214.5
[M+Na]+ 520.15868 216.6
[M-H]- 496.16218 222.2
[M+NH4]+ 515.20328 219.7
[M+K]+ 536.13262 211.4
[M+H-H2O]+ 480.16672 205.0
[M+HCOO]- 542.16766 215.9
[M+CH3COO]- 556.18331 219.5
[M+Na-2H]- 518.14413 211.1
[M]+ 497.16891 213.2
[M]- 497.17001 213.2
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.