CID 16683907

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

Structural Information

Molecular Formula
C66H103N7O13S
SMILES
CC(C)(C)OC(=O)N(CCCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCCC(=O)NC2=NC(=O)N(C=C2)[C@@H]3CS[C@H](O3)COC(=O)CCCCCN(CCCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C66H103N7O13S/c1-63(2,3)83-59(77)69(40-27-13-15-29-44-71(61(79)85-65(7,8)9)47-51-33-21-17-22-34-51)42-31-19-25-37-54(74)67-53-39-46-73(58(76)68-53)55-50-87-57(82-55)49-81-56(75)38-26-20-32-43-70(60(78)84-64(4,5)6)41-28-14-16-30-45-72(62(80)86-66(10,11)12)48-52-35-23-18-24-36-52/h17-18,21-24,33-36,39,46,55,57H,13-16,19-20,25-32,37-38,40-45,47-50H2,1-12H3,(H,67,68,74,76)/t55-,57-/m0/s1
InChIKey
KBOKWCSWWXZLLZ-JTPFTSDQSA-N
Compound name
[(2S,5S)-5-[4-[6-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1233.7334 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.7407 332.1
[M+Na]+ 1256.7226 337.8
[M-H]- 1232.7261 338.1
[M+NH4]+ 1251.7672 336.1
[M+K]+ 1272.6966 321.6
[M+H-H2O]+ 1216.7307 310.0
[M+HCOO]- 1278.7316 335.5
[M+CH3COO]- 1292.7473 372.2
[M+Na-2H]- 1254.7081 361.2
[M]+ 1233.7329 371.1
[M]- 1233.7339 371.1
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.