CID 15955310

Thiazol-5-yl n-[(1s,3s,4s)-4-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C29H33N3O7S
SMILES
C1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)N[C@@H](CC3=CC=CC=C3)[C@H](C[C@H](CC4=CC=CC=C4)NC(=O)OC5=CN=CS5)O
InChI
InChI=1S/C29H33N3O7S/c33-24(15-21(13-19-7-3-1-4-8-19)31-28(34)39-26-16-30-18-40-26)23(14-20-9-5-2-6-10-20)32-29(35)38-25-17-37-27-22(25)11-12-36-27/h1-10,16,18,21-25,27,33H,11-15,17H2,(H,31,34)(H,32,35)/t21-,22-,23-,24-,25-,27+/m0/s1
InChIKey
RVOVCDTXFQYDDZ-KREIVDRMSA-N
Compound name
1,3-thiazol-5-yl N-[(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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2039 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.21118 227.0
[M+Na]+ 590.19312 224.3
[M-H]- 566.19662 238.5
[M+NH4]+ 585.23772 230.9
[M+K]+ 606.16706 226.0
[M+H-H2O]+ 550.20116 221.0
[M+HCOO]- 612.20210 236.9
[M+CH3COO]- 626.21775 247.3
[M+Na-2H]- 588.17857 221.4
[M]+ 567.20335 230.4
[M]- 567.20445 230.4
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.