CID 5743176

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-3-[[(2-amino-1-methyl-1h-benzimidazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C29H39N5O7S
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)N=C(N5C)N
InChI
InChI=1S/C29H39N5O7S/c1-18(2)15-34(42(37,38)20-9-10-22-24(14-20)33(3)28(30)31-22)16-25(35)23(13-19-7-5-4-6-8-19)32-29(36)41-26-17-40-27-21(26)11-12-39-27/h4-10,14,18,21,23,25-27,35H,11-13,15-17H2,1-3H3,(H2,30,31)(H,32,36)/t21-,23-,25+,26-,27+/m0/s1
InChIKey
XVUPQMRARHLCDY-JIFKGWMLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(2-amino-3-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.257 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.26428 236.2
[M+Na]+ 624.24622 236.0
[M-H]- 600.24972 246.4
[M+NH4]+ 619.29082 239.5
[M+K]+ 640.22016 238.5
[M+H-H2O]+ 584.25426 231.4
[M+HCOO]- 646.25520 244.7
[M+CH3COO]- 660.27085 263.6
[M+Na-2H]- 622.23167 232.7
[M]+ 601.25645 243.2
[M]- 601.25755 243.2
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.