CID 508371

(6s)-1-butyl-6-[(6s)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)hexahydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C27H31FN2O6
SMILES
CCCCN1[C@@H](CC(=O)N(C1=O)C2=CC=C(C=C2)F)C3[C@@H](C4C(O3)OC(O4)(C)C)OC5=CC=CC=C5
InChI
InChI=1S/C27H31FN2O6/c1-4-5-15-29-20(16-21(31)30(26(29)32)18-13-11-17(28)12-14-18)22-23(33-19-9-7-6-8-10-19)24-25(34-22)36-27(2,3)35-24/h6-14,20,22-25H,4-5,15-16H2,1-3H3/t20-,22?,23-,24?,25?/m0/s1
InChIKey
ODZNGUZYCYAYDI-XSSHQBQMSA-N
Compound name
(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.2166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22388 220.2
[M+Na]+ 521.20582 227.0
[M-H]- 497.20932 231.7
[M+NH4]+ 516.25042 226.6
[M+K]+ 537.17976 225.2
[M+H-H2O]+ 481.21386 210.6
[M+HCOO]- 543.21480 230.0
[M+CH3COO]- 557.23045 227.8
[M+Na-2H]- 519.19127 213.7
[M]+ 498.21605 222.8
[M]- 498.21715 222.8
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

No patent data available for this compound.