CID 3013349

Hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(methoxycarbonyl)amino]-1h-benzimidazol-5-yl}sulfonyl)amino]propyl}carbamate

Structural Information

Molecular Formula
C30H39N5O9S
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=C(N5)NC(=O)OC
InChI
InChI=1S/C30H39N5O9S/c1-18(2)15-35(45(39,40)20-9-10-22-23(14-20)32-28(31-22)34-29(37)41-3)16-25(36)24(13-19-7-5-4-6-8-19)33-30(38)44-26-17-43-27-21(26)11-12-42-27/h4-10,14,18,21,24-27,36H,11-13,15-17H2,1-3H3,(H,33,38)(H2,31,32,34,37)/t21?,24-,25+,26?,27?/m0/s1
InChIKey
LTKNYAYAEPSQIZ-NFBKWHNDSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2468 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25408 239.5
[M+Na]+ 668.23602 236.4
[M-H]- 644.23952 248.4
[M+NH4]+ 663.28062 239.9
[M+K]+ 684.20996 240.7
[M+H-H2O]+ 628.24406 235.0
[M+HCOO]- 690.24500 246.4
[M+CH3COO]- 704.26065 267.1
[M+Na-2H]- 666.22147 253.2
[M]+ 645.24625 270.7
[M]- 645.24735 270.7
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.