CID 3013338

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

Structural Information

Molecular Formula
C35H42N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=CN5CC6=CC=CC=C6
InChI
InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(42,43)27-13-14-29-31(18-27)38(23-36-29)20-26-11-7-4-8-12-26)21-32(40)30(17-25-9-5-3-6-10-25)37-35(41)46-33-22-45-34-28(33)15-16-44-34/h3-14,18,23-24,28,30,32-34,40H,15-17,19-22H2,1-2H3,(H,37,41)/t28?,30-,32+,33?,34?/m0/s1
InChIKey
QIVOAKHWRPYLFT-MAAGGVHBSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-benzylbenzimidazol-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

5
Patents

662.2774 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28468 246.9
[M+Na]+ 685.26662 245.4
[M-H]- 661.27012 259.8
[M+NH4]+ 680.31122 247.5
[M+K]+ 701.24056 247.4
[M+H-H2O]+ 645.27466 241.1
[M+HCOO]- 707.27560 254.5
[M+CH3COO]- 721.29125 269.5
[M+Na-2H]- 683.25207 243.0
[M]+ 662.27685 254.2
[M]- 662.27795 254.2
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.