CID 484160

Kni-682

Structural Information

Molecular Formula
C33H44N8O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)CCCC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C)O)N=[N+]=[N-]
InChI
InChI=1S/C33H44N8O9S/c1-19-15-40(32(48)36-29(19)45)26-14-21(38-39-34)24(50-26)16-49-27(43)12-8-11-25(42)35-22(13-20-9-6-5-7-10-20)28(44)31(47)41-18-51-17-23(41)30(46)37-33(2,3)4/h5-7,9-10,15,21-24,26,28,44H,8,11-14,16-18H2,1-4H3,(H,35,42)(H,37,46)(H,36,45,48)/t21-,22+,23+,24+,26+,28+/m1/s1
InChIKey
RFSYXWYWZJKICC-HXDXSEGPSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.29517 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.30245 251.1
[M+Na]+ 751.28439 256.0
[M-H]- 727.28789 252.2
[M+NH4]+ 746.32899 255.3
[M+K]+ 767.25833 253.0
[M+H-H2O]+ 711.29243 234.4
[M+HCOO]- 773.29337 256.3
[M+CH3COO]- 787.30902 280.8
[M+Na-2H]- 749.26984 276.9
[M]+ 728.29462 293.1
[M]- 728.29572 293.1
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.