CID 16077016

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

Structural Information

Molecular Formula
C32H40N4O8S2
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=CSC(=N5)NC(=O)C
InChI
InChI=1S/C32H40N4O8S2/c1-20(2)16-36(46(40,41)24-11-9-23(10-12-24)27-19-45-31(34-27)33-21(3)37)17-28(38)26(15-22-7-5-4-6-8-22)35-32(39)44-29-18-43-30-25(29)13-14-42-30/h4-12,19-20,25-26,28-30,38H,13-18H2,1-3H3,(H,35,39)(H,33,34,37)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
MAXPGDCZPPOTNE-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-1,3-thiazol-4-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

672.22876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.23604 250.5
[M+Na]+ 695.21798 247.3
[M-H]- 671.22148 262.6
[M+NH4]+ 690.26258 251.2
[M+K]+ 711.19192 250.2
[M+H-H2O]+ 655.22602 246.8
[M+HCOO]- 717.22696 255.2
[M+CH3COO]- 731.24261 271.3
[M+Na-2H]- 693.20343 247.3
[M]+ 672.22821 257.1
[M]- 672.22931 257.1
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