CID 481062

(+/-)-4-(n-benzyl-n-tert-butoxycarbonyl-6-aminohexyl)amino]-1-[2-(n-benzyl- n-tert-butoxycarbonyl-6-aminohexanoyloxymethyl)-1,3-oxathiolan-5-yl]-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C44H61N5O9S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)CC4=CC=CC=C4
InChI
InChI=1S/C44H61N5O9S/c1-43(2,3)57-41(53)47(29-33-19-11-7-12-20-33)26-17-9-15-23-36(50)45-35-25-28-49(40(52)46-35)37-32-59-39(56-37)31-55-38(51)24-16-10-18-27-48(42(54)58-44(4,5)6)30-34-21-13-8-14-22-34/h7-8,11-14,19-22,25,28,37,39H,9-10,15-18,23-24,26-27,29-32H2,1-6H3,(H,45,46,50,52)/t37-,39+/m1/s1
InChIKey
FMCWVPGFKNOVIG-IGHJDKERSA-N
Compound name
[(2S,5R)-5-[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]-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

0
Patents

835.419 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.42628 295.0
[M+Na]+ 858.40822 286.8
[M-H]- 834.41172 304.5
[M+NH4]+ 853.45282 284.6
[M+K]+ 874.38216 289.1
[M+H-H2O]+ 818.41626 282.5
[M+HCOO]- 880.41720 301.0
[M+CH3COO]- 894.43285 306.8
[M+Na-2H]- 856.39367 290.9
[M]+ 835.41845 306.3
[M]- 835.41955 306.3
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.