CID 3003247

Kni-1039

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

975.416 Da
Monoisotopic Mass

4.9
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

patents stripe