CID 468822

2-(tert-butyldiphenylsilyloxymethyl)-5-[n4-(1,6-dioxohexyl-trp-val-sta-nh-chph-ch2-ph)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C68H84N8O9SSi
SMILES
CC(C)CC([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]6CS[C@H](O6)CO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C
InChI
InChI=1S/C68H84N8O9SSi/c1-45(2)38-55(57(77)41-61(80)70-54(48-26-14-9-15-27-48)39-47-24-12-8-13-25-47)72-66(82)64(46(3)4)75-65(81)56(40-49-42-69-53-33-21-20-32-52(49)53)71-59(78)34-22-23-35-60(79)73-58-36-37-76(67(83)74-58)62-44-86-63(85-62)43-84-87(68(5,6)7,50-28-16-10-17-29-50)51-30-18-11-19-31-51/h8-21,24-33,36-37,42,45-46,54-57,62-64,69,77H,22-23,34-35,38-41,43-44H2,1-7H3,(H,70,80)(H,71,78)(H,72,82)(H,75,81)(H,73,74,79,83)/t54?,55?,56-,57-,62+,63-,64-/m0/s1
InChIKey
SMTWTMQEEMKPFO-NMMUBQFGSA-N
Compound name
N-[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N'-[(2S)-1-[[(2S)-1-[[(3S)-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

1216.5851 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.5924 316.2
[M+Na]+ 1239.5743 325.9
[M-H]- 1215.5778 324.9
[M+NH4]+ 1234.6189 323.2
[M+K]+ 1255.5483 316.4
[M+H-H2O]+ 1199.5824 291.5
[M+HCOO]- 1261.5833 322.5
[M+CH3COO]- 1275.5990 323.8
[M+Na-2H]- 1237.5598 342.2
[M]+ 1216.5846 373.6
[M]- 1216.5856 373.6
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.