CID 3013389

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

Structural Information

Molecular Formula
C33H47N7O8S
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)NCCN(C)C
InChI
InChI=1S/C33H47N7O8S/c1-21(2)18-40(49(44,45)23-10-11-25-26(17-23)36-31(35-25)38-32(42)34-13-14-39(3)4)19-28(41)27(16-22-8-6-5-7-9-22)37-33(43)48-29-20-47-30-24(29)12-15-46-30/h5-11,17,21,24,27-30,41H,12-16,18-20H2,1-4H3,(H,37,43)(H3,34,35,36,38,42)/t24?,27-,28+,29?,30?/m0/s1
InChIKey
IVLYMXUOALMOKN-HBNBWIIFSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylcarbamoylamino]-3H-benzimidazol-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

701.3207 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.32798 257.7
[M+Na]+ 724.30992 262.2
[M-H]- 700.31342 259.5
[M+NH4]+ 719.35452 261.8
[M+K]+ 740.28386 266.5
[M+H-H2O]+ 684.31796 241.5
[M+HCOO]- 746.31890 262.6
[M+CH3COO]- 760.33455 285.9
[M+Na-2H]- 722.29537 274.2
[M]+ 701.32015 293.1
[M]- 701.32125 293.1
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

No patent data available for this compound.