CID 54677008

Schembl6296281

Structural Information

Molecular Formula
C25H37NO4S
SMILES
CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3CCCO3)C(C)C)O
InChI
InChI=1S/C25H37NO4S/c1-15(2)25(10-9-17-8-7-11-29-17)14-20(27)22(23(28)30-25)31-21-12-16(3)19(26)13-18(21)24(4,5)6/h12-13,15,17,27H,7-11,14,26H2,1-6H3
InChIKey
SUUAOUYUZMRBFB-UHFFFAOYSA-N
Compound name
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(oxolan-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

447.24432 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.25160 210.2
[M+Na]+ 470.23354 214.5
[M-H]- 446.23704 218.7
[M+NH4]+ 465.27814 220.3
[M+K]+ 486.20748 212.2
[M+H-H2O]+ 430.24158 204.4
[M+HCOO]- 492.24252 218.0
[M+CH3COO]- 506.25817 233.2
[M+Na-2H]- 468.21899 205.6
[M]+ 447.24377 212.6
[M]- 447.24487 212.6
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.