CID 54681383

Bdbm2510

Structural Information

Molecular Formula
C21H26O3S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3CCCC3
InChI
InChI=1S/C21H26O3S/c1-14(2)12-19(25-16-10-6-7-11-16)20-17(22)13-18(24-21(20)23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19,22H,6-7,10-12H2,1-2H3
InChIKey
HIJDADBORWRDJP-UHFFFAOYSA-N
Compound name
3-(1-cyclopentylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

358.16028 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16756 186.5
[M+Na]+ 381.14950 191.6
[M-H]- 357.15300 195.3
[M+NH4]+ 376.19410 199.5
[M+K]+ 397.12344 187.8
[M+H-H2O]+ 341.15754 179.4
[M+HCOO]- 403.15848 199.5
[M+CH3COO]- 417.17413 211.1
[M+Na-2H]- 379.13495 182.4
[M]+ 358.15973 188.2
[M]- 358.16083 188.2
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