CID 472252

Racemates

Structural Information

Molecular Formula
C34H46N8O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)C(C)C(C)C(=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/C34H46N8O9S/c1-18-14-41(33(49)37-28(18)44)26-13-22(39-40-35)25(51-26)15-50-32(48)20(3)19(2)29(45)36-23(12-21-10-8-7-9-11-21)27(43)31(47)42-17-52-16-24(42)30(46)38-34(4,5)6/h7-11,14,19-20,22-27,43H,12-13,15-17H2,1-6H3,(H,36,45)(H,38,46)(H,37,44,49)/t19?,20?,22-,23+,24+,25+,26+,27+/m1/s1
InChIKey
VBMBLHMATUGPNA-NFUHUYDESA-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)-4-(tert-butylcarbamoyl)-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

1
Patents

742.31085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.31813 252.1
[M+Na]+ 765.30007 256.8
[M-H]- 741.30357 255.0
[M+NH4]+ 760.34467 256.9
[M+K]+ 781.27401 253.3
[M+H-H2O]+ 725.30811 235.0
[M+HCOO]- 787.30905 257.8
[M+CH3COO]- 801.32470 284.7
[M+Na-2H]- 763.28552 280.1
[M]+ 742.31030 298.6
[M]- 742.31140 298.6
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