CID 15955316

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

Structural Information

Molecular Formula
C35H44N4O8S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OCC5=CN=CS5
InChI
InChI=1S/C35H44N4O8S/c1-22(2)31(39-34(42)46-19-26-18-36-21-48-26)32(41)37-25(15-23-9-5-3-6-10-23)17-29(40)28(16-24-11-7-4-8-12-24)38-35(43)47-30-20-45-33-27(30)13-14-44-33/h3-12,18,21-22,25,27-31,33,40H,13-17,19-20H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)/t25-,27-,28-,29-,30-,31-,33+/m0/s1
InChIKey
CMQYYCZGXXKRLO-JGSQNUIOSA-N
Compound name
1,3-thiazol-5-ylmethyl 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

680.28796 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29524 253.4
[M+Na]+ 703.27718 245.4
[M-H]- 679.28068 263.8
[M+NH4]+ 698.32178 251.8
[M+K]+ 719.25112 249.3
[M+H-H2O]+ 663.28522 247.3
[M+HCOO]- 725.28616 259.5
[M+CH3COO]- 739.30181 272.5
[M+Na-2H]- 701.26263 245.1
[M]+ 680.28741 257.0
[M]- 680.28851 257.0
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.