CID 508372

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

Structural Information

Molecular Formula
C37H50N2O7
SMILES
CCCCCCCCCCCCN1[C@@H](CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)C)C3[C@@H](C4C(O3)OC(O4)(C)C)OC5=CC=CC=C5
InChI
InChI=1S/C37H50N2O7/c1-5-6-7-8-9-10-11-12-13-17-23-38-30(25-31(41)39(36(38)42)28-20-18-19-27(24-28)26(2)40)32-33(43-29-21-15-14-16-22-29)34-35(44-32)46-37(3,4)45-34/h14-16,18-22,24,30,32-35H,5-13,17,23,25H2,1-4H3/t30-,32?,33-,34?,35?/m0/s1
InChIKey
AMRLHPHNFVOGFM-NPEWTDHKSA-N
Compound name
(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3618 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.36908 259.3
[M+Na]+ 657.35102 260.7
[M-H]- 633.35452 270.1
[M+NH4]+ 652.39562 259.5
[M+K]+ 673.32496 258.8
[M+H-H2O]+ 617.35906 249.4
[M+HCOO]- 679.36000 265.8
[M+CH3COO]- 693.37565 269.7
[M+Na-2H]- 655.33647 248.1
[M]+ 634.36125 265.7
[M]- 634.36235 265.7
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.