CID 508362

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

Structural Information

Molecular Formula
C22H29FN2O6
SMILES
CCCCN1[C@@H](CC(=O)N(C1=O)C2=CC=C(C=C2)F)C3[C@@H](C4C(O3)OC(O4)(C)C)OC
InChI
InChI=1S/C22H29FN2O6/c1-5-6-11-24-15(17-18(28-4)19-20(29-17)31-22(2,3)30-19)12-16(26)25(21(24)27)14-9-7-13(23)8-10-14/h7-10,15,17-20H,5-6,11-12H2,1-4H3/t15-,17?,18-,19?,20?/m0/s1
InChIKey
GSNRAVINPOOLLV-GGDKKLJYSA-N
Compound name
(6S)-1-butyl-3-(4-fluorophenyl)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.20096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20824 203.3
[M+Na]+ 459.19018 211.1
[M-H]- 435.19368 212.0
[M+NH4]+ 454.23478 213.0
[M+K]+ 475.16412 210.4
[M+H-H2O]+ 419.19822 195.9
[M+HCOO]- 481.19916 213.6
[M+CH3COO]- 495.21481 231.1
[M+Na-2H]- 457.17563 198.3
[M]+ 436.20041 207.0
[M]- 436.20151 207.0
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.