CID 509611

Chembl192550

Structural Information

Molecular Formula
C31H43N5O7S2
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)NCCNC
InChI
InChI=1S/C31H43N5O7S2/c1-20(2)17-36(45(39,40)22-9-10-24-28(16-22)44-30(34-24)33-13-12-32-3)18-26(37)25(15-21-7-5-4-6-8-21)35-31(38)43-27-19-42-29-23(27)11-14-41-29/h4-10,16,20,23,25-27,29,32,37H,11-15,17-19H2,1-3H3,(H,33,34)(H,35,38)/t23-,25-,26+,27-,29+/m0/s1
InChIKey
JSSJWJPFDHRFMY-OPUPNEDUSA-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-[2-(methylamino)ethylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.2604 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.26768 245.2
[M+Na]+ 684.24962 242.7
[M-H]- 660.25312 254.9
[M+NH4]+ 679.29422 247.6
[M+K]+ 700.22356 244.9
[M+H-H2O]+ 644.25766 241.5
[M+HCOO]- 706.25860 251.4
[M+CH3COO]- 720.27425 273.1
[M+Na-2H]- 682.23507 245.8
[M]+ 661.25985 253.5
[M]- 661.26095 253.5
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

No patent data available for this compound.