CID 509680

Chembl363598

Structural Information

Molecular Formula
C35H49N5O7S2
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)CCN6CCCC6
InChI
InChI=1S/C35H49N5O7S2/c1-24(2)21-40(49(43,44)26-11-12-28-32(20-26)48-34(36-28)38(3)16-17-39-14-7-8-15-39)22-30(41)29(19-25-9-5-4-6-10-25)37-35(42)47-31-23-46-33-27(31)13-18-45-33/h4-6,9-12,20,24,27,29-31,33,41H,7-8,13-19,21-23H2,1-3H3,(H,37,42)/t27-,29-,30+,31-,33+/m0/s1
InChIKey
MKLOOYNBRYBTHY-OMBKUMFSSA-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(2-pyrrolidin-1-ylethyl)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

715.3073 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.31458 254.0
[M+Na]+ 738.29652 250.4
[M-H]- 714.30002 267.4
[M+NH4]+ 733.34112 255.8
[M+K]+ 754.27046 254.9
[M+H-H2O]+ 698.30456 252.7
[M+HCOO]- 760.30550 257.6
[M+CH3COO]- 774.32115 279.5
[M+Na-2H]- 736.28197 249.5
[M]+ 715.30675 262.5
[M]- 715.30785 262.5
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