CID 472259

Kni-692

Structural Information

Molecular Formula
C38H46N8O9S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)CC(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
InChI
InChI=1S/C38H46N8O9S/c1-22-10-8-9-13-25(22)17-40-34(50)28-20-56-21-46(28)35(51)32(48)27(14-24-11-6-5-7-12-24)41-30(47)16-38(3,4)36(52)54-19-29-26(43-44-39)15-31(55-29)45-18-23(2)33(49)42-37(45)53/h5-13,18,26-29,31-32,48H,14-17,19-21H2,1-4H3,(H,40,50)(H,41,47)(H,42,49,53)/t26-,27+,28+,29+,31+,32+/m1/s1
InChIKey
UWXQAPFJQLAPCI-KELMMBLVSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

790.31085 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.31813 259.3
[M+Na]+ 813.30007 265.8
[M-H]- 789.30357 261.9
[M+NH4]+ 808.34467 264.5
[M+K]+ 829.27401 261.6
[M+H-H2O]+ 773.30811 241.7
[M+HCOO]- 835.30905 265.3
[M+CH3COO]- 849.32470 292.6
[M+Na-2H]- 811.28552 286.3
[M]+ 790.31030 306.3
[M]- 790.31140 306.3
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.