CID 5743178

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-3-[{[2-({[2-(dimethylamino)ethoxy]carbonyl}amino)-1h-benzimidazol-5-yl]sulfonyl}(isobutyl)amino]-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C33H46N6O9S
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(N5)NC(=O)OCCN(C)C
InChI
InChI=1S/C33H46N6O9S/c1-21(2)18-39(49(43,44)23-10-11-25-26(17-23)35-31(34-25)37-32(41)46-15-13-38(3)4)19-28(40)27(16-22-8-6-5-7-9-22)36-33(42)48-29-20-47-30-24(29)12-14-45-30/h5-11,17,21,24,27-30,40H,12-16,18-20H2,1-4H3,(H,36,42)(H2,34,35,37,41)/t24-,27-,28+,29-,30+/m0/s1
InChIKey
OUYSTHQGRPAQNM-PASGRGCRSA-N
Compound name
2-(dimethylamino)ethyl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-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

702.3047 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.31198 254.1
[M+Na]+ 725.29392 258.8
[M-H]- 701.29742 256.2
[M+NH4]+ 720.33852 258.2
[M+K]+ 741.26786 261.8
[M+H-H2O]+ 685.30196 238.2
[M+HCOO]- 747.30290 259.1
[M+CH3COO]- 761.31855 282.8
[M+Na-2H]- 723.27937 268.8
[M]+ 702.30415 287.4
[M]- 702.30525 287.4
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.