CID 15955314

((s)-1-{(1s,3s,4s)-1-benzyl-4-[(3r,3as,6ar)/(3s,3ar,6as)-(hexahydro-furo[2,3-b]furan-3-yl)oxycarbonylamino]-3-hydroxy-5-phenyl-pentylcarbamoyl}-2-methyl-propyl)-carbamic acid 2-isopropyl-thiazol-4-ylmethyl ester

Structural Information

Molecular Formula
C38H50N4O8S
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI
InChI=1S/C38H50N4O8S/c1-23(2)33(42-37(45)49-20-28-22-51-35(40-28)24(3)4)34(44)39-27(17-25-11-7-5-8-12-25)19-31(43)30(18-26-13-9-6-10-14-26)41-38(46)50-32-21-48-36-29(32)15-16-47-36/h5-14,22-24,27,29-33,36,43H,15-21H2,1-4H3,(H,39,44)(H,41,46)(H,42,45)/t27-,29-,30-,31-,32-,33-,36+/m0/s1
InChIKey
MXFDDDKMLZOWNN-RXVDOIMNSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.33496 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.34224 266.6
[M+Na]+ 745.32418 257.6
[M-H]- 721.32768 276.8
[M+NH4]+ 740.36878 263.5
[M+K]+ 761.29812 262.0
[M+H-H2O]+ 705.33222 260.8
[M+HCOO]- 767.33316 270.7
[M+CH3COO]- 781.34881 282.5
[M+Na-2H]- 743.30963 283.9
[M]+ 722.33441 271.0
[M]- 722.33551 271.0
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.