CID 135411045

Chembl2058321

Structural Information

Molecular Formula
C37H50N4O8S
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)NC(=C5C=NCC6CCCCC6)O
InChI
InChI=1S/C37H50N4O8S/c1-24(2)21-41(50(45,46)27-13-14-31-29(18-27)30(35(43)39-31)20-38-19-26-11-7-4-8-12-26)22-33(42)32(17-25-9-5-3-6-10-25)40-37(44)49-34-23-48-36-28(34)15-16-47-36/h3,5-6,9-10,13-14,18,20,24,26,28,32-34,36,39,42-43H,4,7-8,11-12,15-17,19,21-23H2,1-2H3,(H,40,44)/t28-,32-,33+,34-,36+/m0/s1
InChIKey
MZQKSONESVFIPD-RQQODGKXSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(cyclohexylmethyliminomethyl)-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.33496 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.34224 253.2
[M+Na]+ 733.32418 247.1
[M-H]- 709.32768 264.0
[M+NH4]+ 728.36878 251.9
[M+K]+ 749.29812 249.6
[M+H-H2O]+ 693.33222 248.7
[M+HCOO]- 755.33316 256.9
[M+CH3COO]- 769.34881 280.1
[M+Na-2H]- 731.30963 276.6
[M]+ 710.33441 255.7
[M]- 710.33551 255.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.