CID 16073990

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[3-[(isopropylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C32H44N4O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)ON=C5CNC(C)C
InChI
InChI=1S/C32H44N4O8S/c1-20(2)17-36(45(39,40)23-10-11-29-25(15-23)27(35-44-29)16-33-21(3)4)18-28(37)26(14-22-8-6-5-7-9-22)34-32(38)43-30-19-42-31-24(30)12-13-41-31/h5-11,15,20-21,24,26,28,30-31,33,37H,12-14,16-19H2,1-4H3,(H,34,38)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
OYLUFSMPCLUORF-OGDVMOLWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(propan-2-ylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.28796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.29524 249.0
[M+Na]+ 667.27718 246.2
[M-H]- 643.28068 260.2
[M+NH4]+ 662.32178 250.3
[M+K]+ 683.25112 250.8
[M+H-H2O]+ 627.28522 244.9
[M+HCOO]- 689.28616 256.5
[M+CH3COO]- 703.30181 271.6
[M+Na-2H]- 665.26263 245.5
[M]+ 644.28741 258.0
[M]- 644.28851 258.0
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.