CID 5481012

2-(tert-butyldiphenylsilyloxymethyl)-5-[n4-(cbztyr-val-sta-ala-sta-4-aminobutyl)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C69H97N9O13SSi
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)NCCCCNC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)NC(=O)C[C@@H](C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)OCC6=CC=CC=C6)O
InChI
InChI=1S/C69H97N9O13SSi/c1-44(2)36-53(56(80)39-59(82)71-34-21-20-33-70-58-32-35-78(67(87)76-58)61-43-92-62(91-61)42-90-93(69(8,9)10,51-24-16-12-17-25-51)52-26-18-13-19-27-52)73-64(84)47(7)72-60(83)40-57(81)54(37-45(3)4)74-66(86)63(46(5)6)77-65(85)55(38-48-28-30-50(79)31-29-48)75-68(88)89-41-49-22-14-11-15-23-49/h11-19,22-32,35,44-47,53-57,61-63,79-81H,20-21,33-34,36-43H2,1-10H3,(H,71,82)(H,72,83)(H,73,84)(H,74,86)(H,75,88)(H,77,85)(H,70,76,87)/t47-,53?,54?,55-,56-,57-,61+,62-,63-/m0/s1
InChIKey
ZJLMUFPUXDLFNO-UOZRXTKHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butylamino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1319.6696 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1320.6769 352.6
[M+Na]+ 1342.6588 355.9
[M-H]- 1318.6623 362.5
[M+NH4]+ 1337.7034 357.5
[M+K]+ 1358.6328 346.5
[M+H-H2O]+ 1302.6669 326.1
[M+HCOO]- 1364.6678 355.8
[M+CH3COO]- 1378.6835 356.3
[M+Na-2H]- 1340.6443 389.0
[M]+ 1319.6691 403.2
[M]- 1319.6701 403.2
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.