CID 54681347

Bdbm2505

Structural Information

Molecular Formula
C22H26O3S
SMILES
C1CCC(CC1)SC(CC2CC2)C3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C22H26O3S/c23-18-14-19(16-7-3-1-4-8-16)25-22(24)21(18)20(13-15-11-12-15)26-17-9-5-2-6-10-17/h1,3-4,7-8,14-15,17,20,23H,2,5-6,9-13H2
InChIKey
PCJNLLQDVKADGI-UHFFFAOYSA-N
Compound name
3-(1-cyclohexylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

370.16028 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16756 177.0
[M+Na]+ 393.14950 182.4
[M-H]- 369.15300 188.2
[M+NH4]+ 388.19410 182.8
[M+K]+ 409.12344 178.5
[M+H-H2O]+ 353.15754 168.4
[M+HCOO]- 415.15848 189.5
[M+CH3COO]- 429.17413 186.0
[M+Na-2H]- 391.13495 176.6
[M]+ 370.15973 178.3
[M]- 370.16083 178.3
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