CID 481996

(2-oxooxazolidin-4-yl)methyl n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C36H53N5O9
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3COC(=O)N3
InChI
InChI=1S/C36H53N5O9/c1-35(2,3)30(41-33(46)49-22-25-21-48-32(45)38-25)31(44)39-26(17-23-13-9-7-10-14-23)28(42)19-37-20-29(43)27(18-24-15-11-8-12-16-24)40-34(47)50-36(4,5)6/h7-16,25-30,37,42-43H,17-22H2,1-6H3,(H,38,45)(H,39,44)(H,40,47)(H,41,46)/t25?,26-,27-,28+,29+,30+/m0/s1
InChIKey
HSHUATUVGGPOII-PQEHFPHNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-oxo-1,3-oxazolidin-4-yl)methoxycarbonylamino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.38434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.39162 254.2
[M+Na]+ 722.37356 256.8
[M-H]- 698.37706 255.7
[M+NH4]+ 717.41816 256.8
[M+K]+ 738.34750 252.6
[M+H-H2O]+ 682.38160 233.5
[M+HCOO]- 744.38254 257.9
[M+CH3COO]- 758.39819 281.4
[M+Na-2H]- 720.35901 279.3
[M]+ 699.38379 283.2
[M]- 699.38489 283.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.