CID 481065

Schembl7990704

Structural Information

Molecular Formula
C26H36N4O6S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(33)29(16-19-10-6-4-7-11-19)14-9-5-8-12-22(31)34-17-23-35-21(18-37-23)30-15-13-20(27)28-24(30)32/h4,6-7,10-11,13,15,21,23H,5,8-9,12,14,16-18H2,1-3H3,(H2,27,28,32)/t21-,23+/m1/s1
InChIKey
CMEXLTZIYXMRMW-GGAORHGYSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

532.23553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.24281 229.3
[M+Na]+ 555.22475 230.5
[M-H]- 531.22825 236.8
[M+NH4]+ 550.26935 232.2
[M+K]+ 571.19869 229.0
[M+H-H2O]+ 515.23279 218.9
[M+HCOO]- 577.23373 240.6
[M+CH3COO]- 591.24938 249.2
[M+Na-2H]- 553.21020 225.8
[M]+ 532.23498 235.9
[M]- 532.23608 235.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.