CID 468817

2-hydroxymethyl-5-[n4-(boc-ahppa-phe-leu-phe)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C48H61N7O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C48H61N7O10S/c1-30(2)23-35(43(59)51-37(26-33-19-13-8-14-20-33)45(61)53-39-21-22-55(46(62)54-39)41-29-66-42(28-56)64-41)50-44(60)36(25-32-17-11-7-12-18-32)49-40(58)27-38(57)34(24-31-15-9-6-10-16-31)52-47(63)65-48(3,4)5/h6-22,30,34-38,41-42,56-57H,23-29H2,1-5H3,(H,49,58)(H,50,60)(H,51,59)(H,52,63)(H,53,54,61,62)/t34-,35-,36-,37-,38-,41+,42-/m0/s1
InChIKey
DYRQGYWFRFRCTD-GQLCSECTSA-N
Compound name
tert-butyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.42004 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.42732 295.2
[M+Na]+ 950.40926 300.2
[M-H]- 926.41276 300.3
[M+NH4]+ 945.45386 299.8
[M+K]+ 966.38320 292.2
[M+H-H2O]+ 910.41730 272.3
[M+HCOO]- 972.41824 299.8
[M+CH3COO]- 986.43389 301.9
[M+Na-2H]- 948.39471 322.9
[M]+ 927.41949 342.1
[M]- 927.42059 342.1
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.