CID 6320570

Chembl194045

Structural Information

Molecular Formula
C28H36N4O7S2
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
InChI
InChI=1S/C28H36N4O7S2/c1-17(2)14-32(41(35,36)19-8-9-21-25(13-19)40-27(29)30-21)15-23(33)22(12-18-6-4-3-5-7-18)31-28(34)39-24-16-38-26-20(24)10-11-37-26/h3-9,13,17,20,22-24,26,33H,10-12,14-16H2,1-2H3,(H2,29,30)(H,31,34)/t20-,22-,23+,24-,26+/m0/s1
InChIKey
PIQTXGOSTDFKPF-NCDPBEIOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

604.2025 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.20978 234.5
[M+Na]+ 627.19172 234.5
[M-H]- 603.19522 244.6
[M+NH4]+ 622.23632 239.4
[M+K]+ 643.16566 236.5
[M+H-H2O]+ 587.19976 231.6
[M+HCOO]- 649.20070 240.1
[M+CH3COO]- 663.21635 259.7
[M+Na-2H]- 625.17717 233.4
[M]+ 604.20195 241.8
[M]- 604.20305 241.8
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