CID 6478714

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

Structural Information

Molecular Formula
C36H56N2O6
SMILES
CCCCCCCC/C=C\CCCCCCCCN1[C@@H](CC(=O)N(C1=O)C2=CC=CC=C2)C3[C@@H](C4C(O3)OC(O4)(C)C)OC
InChI
InChI=1S/C36H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37-29(27-30(39)38(35(37)40)28-24-21-20-22-25-28)31-32(41-4)33-34(42-31)44-36(2,3)43-33/h12-13,20-22,24-25,29,31-34H,5-11,14-19,23,26-27H2,1-4H3/b13-12-/t29-,31?,32-,33?,34?/m0/s1
InChIKey
XLNFEQQFAXTTHJ-VKOHTHQQSA-N
Compound name
(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.4138 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.42108 258.8
[M+Na]+ 635.40302 259.4
[M-H]- 611.40652 265.5
[M+NH4]+ 630.44762 260.7
[M+K]+ 651.37696 256.0
[M+H-H2O]+ 595.41106 249.6
[M+HCOO]- 657.41200 265.3
[M+CH3COO]- 671.42765 265.5
[M+Na-2H]- 633.38847 248.0
[M]+ 612.41325 266.3
[M]- 612.41435 266.3
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.