CID 135411054

Chembl2058315

Structural Information

Molecular Formula
C40H45N5O8S
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=NCC6=NC7=CC=CC=C7C=C6)O
InChI
InChI=1S/C40H45N5O8S/c1-25(2)22-45(23-36(46)35(18-26-8-4-3-5-9-26)44-40(48)53-37-24-52-39-30(37)16-17-51-39)54(49,50)29-14-15-34-31(19-29)32(38(47)43-34)21-41-20-28-13-12-27-10-6-7-11-33(27)42-28/h3-15,19,21,25,30,35-37,39,43,46-47H,16-18,20,22-24H2,1-2H3,(H,44,48)/t30-,35-,36+,37-,39+/m0/s1
InChIKey
OHWDFXRCRLZMAA-GYSFYTOCSA-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-hydroxy-3-(quinolin-2-ylmethyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.2989 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.30618 261.4
[M+Na]+ 778.28812 269.4
[M-H]- 754.29162 264.1
[M+NH4]+ 773.33272 266.6
[M+K]+ 794.26206 270.7
[M+H-H2O]+ 738.29616 245.3
[M+HCOO]- 800.29710 267.4
[M+CH3COO]- 814.31275 270.3
[M+Na-2H]- 776.27357 273.6
[M]+ 755.29835 297.2
[M]- 755.29945 297.2
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.