CID 486638

Kni-1043

Structural Information

Molecular Formula
C51H61N9O12S
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)NCC4=CC=CC=C4C)(C)C)OC(=O)CCCC(=O)NCC(=O)OC[C@H]5[C@@H](C[C@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C51H61N9O12S/c1-30-14-10-11-19-35(30)24-54-48(66)46-51(5,6)73-29-60(46)49(67)45(37(22-34-17-8-7-9-18-34)55-40(62)28-70-44-31(2)15-12-16-32(44)3)72-42(63)21-13-20-39(61)53-25-43(64)69-27-38-36(57-58-52)23-41(71-38)59-26-33(4)47(65)56-50(59)68/h7-12,14-19,26,36-38,41,45-46H,13,20-25,27-29H2,1-6H3,(H,53,61)(H,54,66)(H,55,62)(H,56,65,68)/t36-,37+,38+,41+,45+,46-/m1/s1
InChIKey
PYCOKIGKHRZTLY-CEAVLMJXSA-N
Compound name
[(2S,3S)-1-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 5-[[2-[[(2R,3R,5S)-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

1
References

0
Patents

1023.416 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.4233 290.9
[M+Na]+ 1046.4052 297.6
[M-H]- 1022.4087 296.8
[M+NH4]+ 1041.4498 296.9
[M+K]+ 1062.3792 290.3
[M+H-H2O]+ 1006.4133 272.7
[M+HCOO]- 1068.4142 296.9
[M+CH3COO]- 1082.4299 299.0
[M+Na-2H]- 1044.3907 324.1
[M]+ 1023.4155 344.0
[M]- 1023.4165 344.0
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.