CID 16077045

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

Structural Information

Molecular Formula
C32H41N5O8S
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=CC=C(C=C4)C5=CN=C(N5)NC(=O)C
InChI
InChI=1S/C32H41N5O8S/c1-20(2)17-37(46(41,42)24-11-9-23(10-12-24)27-16-33-31(35-27)34-21(3)38)18-28(39)26(15-22-7-5-4-6-8-22)36-32(40)45-29-19-44-30-25(29)13-14-43-30/h4-12,16,20,25-26,28-30,39H,13-15,17-19H2,1-3H3,(H,36,40)(H2,33,34,35,38)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
AFVHFVPEWPUBFP-WWHWENCNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(2-acetamido-1H-imidazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

655.2676 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.27488 244.0
[M+Na]+ 678.25682 239.7
[M-H]- 654.26032 254.7
[M+NH4]+ 673.30142 242.7
[M+K]+ 694.23076 242.9
[M+H-H2O]+ 638.26486 238.4
[M+HCOO]- 700.26580 250.4
[M+CH3COO]- 714.28145 269.6
[M+Na-2H]- 676.24227 259.5
[M]+ 655.26705 248.0
[M]- 655.26815 248.0
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

patents stripe