CID 3003248

Kni-1046

Structural Information

Molecular Formula
C47H61N9O12S
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)NCCC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI
InChI=1S/C47H61N9O12S/c1-27-13-12-14-28(2)39(27)66-25-35(58)50-32(21-30-15-10-9-11-16-30)40(44(63)56-26-69-47(7,8)41(56)43(62)52-46(4,5)6)68-38(60)18-17-34(57)49-20-19-37(59)65-24-33-31(53-54-48)22-36(67-33)55-23-29(3)42(61)51-45(55)64/h9-16,23,31-33,36,40-41H,17-22,24-26H2,1-8H3,(H,49,57)(H,50,58)(H,52,62)(H,51,61,64)/t31-,32-,33+,36+,40-,41+/m0/s1
InChIKey
BDJBBXZWMRYFHJ-YDWIMUEDSA-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-[[3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxopropyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

975.416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.42328 282.0
[M+Na]+ 998.40522 287.7
[M-H]- 974.40872 287.3
[M+NH4]+ 993.44982 287.5
[M+K]+ 1014.3792 280.6
[M+H-H2O]+ 958.41326 264.4
[M+HCOO]- 1020.4142 287.7
[M+CH3COO]- 1034.4299 327.4
[M+Na-2H]- 996.39067 314.8
[M]+ 975.41545 331.2
[M]- 975.41655 331.2
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.