CID 5743169

Schembl836556

Structural Information

Molecular Formula
C32H44N4O7S
SMILES
CC(C)CN1C=NC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C32H44N4O7S/c1-21(2)16-35-20-33-26-11-10-24(15-28(26)35)44(39,40)36(17-22(3)4)18-29(37)27(14-23-8-6-5-7-9-23)34-32(38)43-30-19-42-31-25(30)12-13-41-31/h5-11,15,20-22,25,27,29-31,37H,12-14,16-19H2,1-4H3,(H,34,38)/t25-,27-,29+,30-,31+/m0/s1
InChIKey
AUDPNJDMIWSJNT-ICIKQGCSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-methylpropyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

628.2931 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30038 246.1
[M+Na]+ 651.28232 244.4
[M-H]- 627.28582 255.9
[M+NH4]+ 646.32692 248.5
[M+K]+ 667.25626 247.1
[M+H-H2O]+ 611.29036 241.2
[M+HCOO]- 673.29130 252.2
[M+CH3COO]- 687.30695 266.0
[M+Na-2H]- 649.26777 240.5
[M]+ 628.29255 254.4
[M]- 628.29365 254.4
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.