CID 54681454

Schembl6958195

Structural Information

Molecular Formula
C29H28O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCCCC4=CC=CC=C4)O
InChI
InChI=1S/C29H28O4S/c1-20(2)24-12-6-7-13-27(24)34-28-25(30)19-26(33-29(28)31)22-14-16-23(17-15-22)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,30H,8,11,18H2,1-2H3
InChIKey
GBROWIKWUAXFCO-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

472.17084 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.17812 217.0
[M+Na]+ 495.16006 223.2
[M-H]- 471.16356 228.7
[M+NH4]+ 490.20466 222.9
[M+K]+ 511.13400 217.5
[M+H-H2O]+ 455.16810 205.8
[M+HCOO]- 517.16904 231.3
[M+CH3COO]- 531.18469 225.0
[M+Na-2H]- 493.14551 215.2
[M]+ 472.17029 222.5
[M]- 472.17139 222.5
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

patents stripe