CID 460884

5'-[(tert-butyldiphenyl)silyl]-n^4-(1,8-dioxooctyl-trp-val-sta-ch(ph)-ch2ph)-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C71H90N8O9Si
SMILES
CC(C)C[C@@H]([C@H](CC(=O)NC(CC1=CC=CC=C1)C2=CC=CC=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCCCC(=O)NC5=NC(=O)N(C=C5)[C@H]6CC[C@H](O6)CO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C
InChI
InChI=1S/C71H90N8O9Si/c1-48(2)42-59(61(80)45-65(83)73-58(51-28-16-11-17-29-51)43-50-26-14-10-15-27-50)75-69(85)67(49(3)4)78-68(84)60(44-52-46-72-57-35-25-24-34-56(52)57)74-63(81)36-22-8-9-23-37-64(82)76-62-40-41-79(70(86)77-62)66-39-38-53(88-66)47-87-89(71(5,6)7,54-30-18-12-19-31-54)55-32-20-13-21-33-55/h10-21,24-35,40-41,46,48-49,53,58-61,66-67,72,80H,8-9,22-23,36-39,42-45,47H2,1-7H3,(H,73,83)(H,74,81)(H,75,85)(H,78,84)(H,76,77,82,86)/t53-,58?,59-,60-,61-,66+,67-/m0/s1
InChIKey
VUPNUBYMYYGMSY-QFLYFPOVSA-N
Compound name
N-[1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N'-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,2-diphenylethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1226.66 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.6673 315.3
[M+Na]+ 1249.6492 323.2
[M-H]- 1225.6527 323.3
[M+NH4]+ 1244.6938 321.4
[M+K]+ 1265.6232 314.4
[M+H-H2O]+ 1209.6573 289.4
[M+HCOO]- 1271.6582 320.7
[M+CH3COO]- 1285.6739 322.1
[M+Na-2H]- 1247.6347 341.5
[M]+ 1226.6595 367.9
[M]- 1226.6605 367.9
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.