CID 460885

N^4-(1,6-dioxohexyl-trp-val-sta-ch(ph)-ch2ph)-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C53H68N8O9
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
InChI
InChI=1S/C53H68N8O9/c1-33(2)27-42(44(63)30-48(66)55-41(36-17-9-6-10-18-36)28-35-15-7-5-8-16-35)57-52(68)50(34(3)4)60-51(67)43(29-37-31-54-40-20-12-11-19-39(37)40)56-46(64)21-13-14-22-47(65)58-45-25-26-61(53(69)59-45)49-24-23-38(32-62)70-49/h5-12,15-20,25-26,31,33-34,38,41-44,49-50,54,62-63H,13-14,21-24,27-30,32H2,1-4H3,(H,55,66)(H,56,64)(H,57,68)(H,60,67)(H,58,59,65,69)/t38-,41?,42-,43-,44-,49+,50-/m0/s1
InChIKey
SIJBEBYDXOFWEQ-GXBHMNBCSA-N
Compound name
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]-N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.5109 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.51818 296.3
[M+Na]+ 983.50012 300.0
[M-H]- 959.50362 300.8
[M+NH4]+ 978.54472 300.4
[M+K]+ 999.47406 296.1
[M+H-H2O]+ 943.50816 272.4
[M+HCOO]- 1005.5091 300.2
[M+CH3COO]- 1019.5248 302.2
[M+Na-2H]- 981.48557 319.5
[M]+ 960.51035 342.4
[M]- 960.51145 342.4
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.