CID 6478715

(6s)-3-benzyl-6-[(6s)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(z)-octadec-9-enyl]hexahydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C42H60N2O6
SMILES
CCCCCCCC/C=C\CCCCCCCCN1[C@@H](CC(=O)N(C1=O)CC2=CC=CC=C2)C3[C@@H](C4C(O3)OC(O4)(C)C)OC5=CC=CC=C5
InChI
InChI=1S/C42H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-35(31-36(45)44(41(43)46)32-33-26-21-19-22-27-33)37-38(47-34-28-23-20-24-29-34)39-40(48-37)50-42(2,3)49-39/h11-12,19-24,26-29,35,37-40H,4-10,13-18,25,30-32H2,1-3H3/b12-11-/t35-,37?,38-,39?,40?/m0/s1
InChIKey
JQAVMQZMUWOLNL-CVFPLRSISA-N
Compound name
(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.4451 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.45238 277.5
[M+Na]+ 711.43432 276.4
[M-H]- 687.43782 286.6
[M+NH4]+ 706.47892 275.3
[M+K]+ 727.40826 272.1
[M+H-H2O]+ 671.44236 265.8
[M+HCOO]- 733.44330 283.0
[M+CH3COO]- 747.45895 278.1
[M+Na-2H]- 709.41977 264.8
[M]+ 688.44455 283.7
[M]- 688.44565 283.7
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.