CID 508368

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

Structural Information

Molecular Formula
C28H30N2O7
SMILES
CC(=O)C1=CC(=CC=C1)N2C(=O)C[C@H](N(C2=O)C3CC3)C4[C@@H](C5C(O4)OC(O5)(C)C)OC6=CC=CC=C6
InChI
InChI=1S/C28H30N2O7/c1-16(31)17-8-7-9-19(14-17)30-22(32)15-21(29(27(30)33)18-12-13-18)23-24(34-20-10-5-4-6-11-20)25-26(35-23)37-28(2,3)36-25/h4-11,14,18,21,23-26H,12-13,15H2,1-3H3/t21-,23?,24-,25?,26?/m0/s1
InChIKey
ORAAVFPZBIQRAX-IJWZELOBSA-N
Compound name
(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-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

506.2053 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.21258 216.4
[M+Na]+ 529.19452 223.8
[M-H]- 505.19802 232.0
[M+NH4]+ 524.23912 217.7
[M+K]+ 545.16846 223.1
[M+H-H2O]+ 489.20256 209.3
[M+HCOO]- 551.20350 225.6
[M+CH3COO]- 565.21915 224.1
[M+Na-2H]- 527.17997 209.9
[M]+ 506.20475 221.8
[M]- 506.20585 221.8
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.