CID 54681350

Bdbm2504

Structural Information

Molecular Formula
C22H28O3S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3CCCCC3
InChI
InChI=1S/C22H28O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,20,23H,4,7-8,11-13H2,1-2H3
InChIKey
WSMLOMCZUGUJEP-UHFFFAOYSA-N
Compound name
3-(1-cyclohexylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

372.1759 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.18318 189.0
[M+Na]+ 395.16512 192.4
[M-H]- 371.16862 196.9
[M+NH4]+ 390.20972 199.2
[M+K]+ 411.13906 188.4
[M+H-H2O]+ 355.17316 180.4
[M+HCOO]- 417.17410 199.3
[M+CH3COO]- 431.18975 214.8
[M+Na-2H]- 393.15057 186.1
[M]+ 372.17535 188.5
[M]- 372.17645 188.5
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