CID 460945

5'-[(tert-butyldiphenyl)silyl]-n^4-(1,6-dioxohexyl-trp-val-sta-ch(ph)-ch2ph)-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C69H86N8O9Si
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)CCCCC(=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/C69H86N8O9Si/c1-46(2)40-57(59(78)43-63(81)71-56(49-26-14-9-15-27-49)41-48-24-12-8-13-25-48)73-67(83)65(47(3)4)76-66(82)58(42-50-44-70-55-33-21-20-32-54(50)55)72-61(79)34-22-23-35-62(80)74-60-38-39-77(68(84)75-60)64-37-36-51(86-64)45-85-87(69(5,6)7,52-28-16-10-17-29-52)53-30-18-11-19-31-53/h8-21,24-33,38-39,44,46-47,51,56-59,64-65,70,78H,22-23,34-37,40-43,45H2,1-7H3,(H,71,81)(H,72,79)(H,73,83)(H,76,82)(H,74,75,80,84)/t51-,56?,57-,58-,59-,64+,65-/m0/s1
InChIKey
KKSZILFGBJBIIK-WIWGPTAQSA-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]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1198.6287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6360 310.7
[M+Na]+ 1221.6179 318.7
[M-H]- 1197.6214 318.7
[M+NH4]+ 1216.6625 316.9
[M+K]+ 1237.5919 310.1
[M+H-H2O]+ 1181.6260 284.9
[M+HCOO]- 1243.6269 316.3
[M+CH3COO]- 1257.6426 317.8
[M+Na-2H]- 1219.6034 336.8
[M]+ 1198.6282 363.5
[M]- 1198.6292 363.5
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.