CID 481063

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

Structural Information

Molecular Formula
C62H95N7O13S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)CCCCCN(CCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C62H95N7O13S/c1-59(2,3)79-55(73)65(38-25-27-40-67(57(75)81-61(7,8)9)43-47-29-17-13-18-30-47)36-23-15-21-33-50(70)63-49-35-42-69(54(72)64-49)51-46-83-53(78-51)45-77-52(71)34-22-16-24-37-66(56(74)80-60(4,5)6)39-26-28-41-68(58(76)82-62(10,11)12)44-48-31-19-14-20-32-48/h13-14,17-20,29-32,35,42,51,53H,15-16,21-28,33-34,36-41,43-46H2,1-12H3,(H,63,64,70,72)/t51-,53+/m1/s1
InChIKey
GZZNNMADRBNFKL-BUCZUSBGSA-N
Compound name
[(2S,5R)-5-[4-[6-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1177.6709 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1178.6782 322.2
[M+Na]+ 1200.6601 327.9
[M-H]- 1176.6636 328.2
[M+NH4]+ 1195.7047 326.3
[M+K]+ 1216.6341 312.2
[M+H-H2O]+ 1160.6682 300.4
[M+HCOO]- 1222.6691 325.9
[M+CH3COO]- 1236.6848 364.3
[M+Na-2H]- 1198.6456 350.9
[M]+ 1177.6704 361.4
[M]- 1177.6714 361.4
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.