CID 508373

(6s)-3-(4-chlorophenyl)-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
C35H47ClN2O6
SMILES
CCCCCCCCCCCCN1[C@@H](CC(=O)N(C1=O)C2=CC=C(C=C2)Cl)C3[C@@H](C4C(O3)OC(O4)(C)C)OC5=CC=CC=C5
InChI
InChI=1S/C35H47ClN2O6/c1-4-5-6-7-8-9-10-11-12-16-23-37-28(24-29(39)38(34(37)40)26-21-19-25(36)20-22-26)30-31(41-27-17-14-13-15-18-27)32-33(42-30)44-35(2,3)43-32/h13-15,17-22,28,30-33H,4-12,16,23-24H2,1-3H3/t28-,30?,31-,32?,33?/m0/s1
InChIKey
HRHHEELJKBOFGU-BDZCGIIFSA-N
Compound name
(6S)-3-(4-chlorophenyl)-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

626.31226 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31954 259.0
[M+Na]+ 649.30148 262.4
[M-H]- 625.30498 269.8
[M+NH4]+ 644.34608 260.8
[M+K]+ 665.27542 258.6
[M+H-H2O]+ 609.30952 248.8
[M+HCOO]- 671.31046 262.2
[M+CH3COO]- 685.32611 264.5
[M+Na-2H]- 647.28693 248.4
[M]+ 626.31171 266.8
[M]- 626.31281 266.8
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.