CID 472262

Kni-695

Structural Information

Molecular Formula
C40H50N8O9S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C(C)C(C)C(=O)OC[C@H]4[C@@H](C[C@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-])O)(C)C
InChI
InChI=1S/C40H50N8O9S/c1-22-12-10-11-15-27(22)18-42-36(52)33-40(5,6)58-21-48(33)37(53)32(49)29(16-26-13-8-7-9-14-26)43-35(51)24(3)25(4)38(54)56-20-30-28(45-46-41)17-31(57-30)47-19-23(2)34(50)44-39(47)55/h7-15,19,24-25,28-33,49H,16-18,20-21H2,1-6H3,(H,42,52)(H,43,51)(H,44,50,55)/t24?,25?,28-,29+,30+,31+,32+,33-/m1/s1
InChIKey
UILFLQPNLYRMIF-QPACGHKNSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

818.34216 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.34944 259.6
[M+Na]+ 841.33138 266.2
[M-H]- 817.33488 264.1
[M+NH4]+ 836.37598 265.5
[M+K]+ 857.30532 260.4
[M+H-H2O]+ 801.33942 242.4
[M+HCOO]- 863.34036 266.2
[M+CH3COO]- 877.35601 299.5
[M+Na-2H]- 839.31683 290.1
[M]+ 818.34161 311.1
[M]- 818.34271 311.1
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.