CID 481064

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

Structural Information

Molecular Formula
C64H99N7O13S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)CCCCCN(CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C64H99N7O13S/c1-61(2,3)81-57(75)67(40-27-17-29-42-69(59(77)83-63(7,8)9)45-49-31-19-13-20-32-49)38-25-15-23-35-52(72)65-51-37-44-71(56(74)66-51)53-48-85-55(80-53)47-79-54(73)36-24-16-26-39-68(58(76)82-62(4,5)6)41-28-18-30-43-70(60(78)84-64(10,11)12)46-50-33-21-14-22-34-50/h13-14,19-22,31-34,37,44,53,55H,15-18,23-30,35-36,38-43,45-48H2,1-12H3,(H,65,66,72,74)/t53-,55+/m1/s1
InChIKey
AWSLAGNXIHFODY-QRUQTOPESA-N
Compound name
[(2S,5R)-5-[4-[6-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1205.7021 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1206.7094 327.2
[M+Na]+ 1228.6913 332.9
[M-H]- 1204.6948 333.2
[M+NH4]+ 1223.7359 331.2
[M+K]+ 1244.6653 316.9
[M+H-H2O]+ 1188.6994 305.2
[M+HCOO]- 1250.7003 330.7
[M+CH3COO]- 1264.7160 368.3
[M+Na-2H]- 1226.6768 356.1
[M]+ 1205.7016 366.2
[M]- 1205.7026 366.2
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.