CID 54690367

Schembl6298198

Structural Information

Molecular Formula
C25H34N2O4S
SMILES
CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=NN3)C(C)C)O
InChI
InChI=1S/C25H34N2O4S/c1-15(2)25(9-7-18-8-10-26-27-18)13-20(29)22(23(30)31-25)32-21-11-16(3)17(14-28)12-19(21)24(4,5)6/h8,10-12,15,28-29H,7,9,13-14H2,1-6H3,(H,26,27)
InChIKey
HUFSNCFALUNCJR-UHFFFAOYSA-N
Compound name
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-[2-(1H-pyrazol-5-yl)ethyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

458.22394 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23122 211.5
[M+Na]+ 481.21316 217.4
[M-H]- 457.21666 215.5
[M+NH4]+ 476.25776 219.0
[M+K]+ 497.18710 212.4
[M+H-H2O]+ 441.22120 204.5
[M+HCOO]- 503.22214 217.1
[M+CH3COO]- 517.23779 228.2
[M+Na-2H]- 479.19861 207.1
[M]+ 458.22339 215.0
[M]- 458.22449 215.0
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.