CID 509678

Chembl194700

Structural Information

Molecular Formula
C36H51N5O7S2
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(S5)N(C)CCCN6CCCC6
InChI
InChI=1S/C36H51N5O7S2/c1-25(2)22-41(50(44,45)27-12-13-29-33(21-27)49-35(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)48-32-24-47-34-28(32)14-19-46-34/h4-6,10-13,21,25,28,30-32,34,42H,7-9,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,31+,32-,34+/m0/s1
InChIKey
QOOZUVAZLBMAPP-RAJOBRQESA-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-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

729.323 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.33028 257.5
[M+Na]+ 752.31222 253.4
[M-H]- 728.31572 270.6
[M+NH4]+ 747.35682 258.7
[M+K]+ 768.28616 257.8
[M+H-H2O]+ 712.32026 256.0
[M+HCOO]- 774.32120 260.8
[M+CH3COO]- 788.33685 282.0
[M+Na-2H]- 750.29767 252.6
[M]+ 729.32245 266.2
[M]- 729.32355 266.2
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

patents stripe