CID 486633

Kni-1038

Structural Information

Molecular Formula
C46H59N9O12S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)OC(=O)CCC(=O)NCC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI
InChI=1S/C46H59N9O12S/c1-26-13-12-14-27(2)38(26)65-24-34(57)49-31(19-29-15-10-9-11-16-29)39(43(62)55-25-68-46(7,8)40(55)42(61)51-45(4,5)6)67-36(58)18-17-33(56)48-21-37(59)64-23-32-30(52-53-47)20-35(66-32)54-22-28(3)41(60)50-44(54)63/h9-16,22,30-32,35,39-40H,17-21,23-25H2,1-8H3,(H,48,56)(H,49,57)(H,51,61)(H,50,60,63)/t30-,31-,32+,35+,39-,40+/m0/s1
InChIKey
DTMFGLYNGXXEDD-RROVRTKUSA-N
Compound name
[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

961.4004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.40768 279.5
[M+Na]+ 984.38962 285.2
[M-H]- 960.39312 284.7
[M+NH4]+ 979.43422 284.9
[M+K]+ 1000.3636 278.2
[M+H-H2O]+ 944.39766 261.9
[M+HCOO]- 1006.3986 285.2
[M+CH3COO]- 1020.4143 325.1
[M+Na-2H]- 982.37507 312.2
[M]+ 961.39985 328.7
[M]- 961.40095 328.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.