CID 6320576

Chembl195234

Structural Information

Molecular Formula
C36H51N5O8S
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(O5)N(C)CCCN6CCCC6
InChI
InChI=1S/C36H51N5O8S/c1-25(2)22-41(50(44,45)27-12-13-29-32(21-27)48-35(37-29)39(3)15-9-18-40-16-7-8-17-40)23-31(42)30(20-26-10-5-4-6-11-26)38-36(43)49-33-24-47-34-28(33)14-19-46-34/h4-6,10-13,21,25,28,30-31,33-34,42H,7-9,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,31+,33-,34+/m0/s1
InChIKey
FWFIWTPXJSEIQM-IFOFDEQYSA-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-[[2-[methyl(3-pyrrolidin-1-ylpropyl)amino]-1,3-benzoxazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.3458 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.35308 255.1
[M+Na]+ 736.33502 250.0
[M-H]- 712.33852 269.4
[M+NH4]+ 731.37962 254.5
[M+K]+ 752.30896 256.1
[M+H-H2O]+ 696.34306 252.4
[M+HCOO]- 758.34400 261.5
[M+CH3COO]- 772.35965 282.5
[M+Na-2H]- 734.32047 267.3
[M]+ 713.34525 263.6
[M]- 713.34635 263.6
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.