CID 509610

Chembl372636

Structural Information

Molecular Formula
C33H47N5O7S2
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)NCCCN(C)C
InChI
InChI=1S/C33H47N5O7S2/c1-22(2)19-38(47(41,42)24-11-12-26-30(18-24)46-32(35-26)34-14-8-15-37(3)4)20-28(39)27(17-23-9-6-5-7-10-23)36-33(40)45-29-21-44-31-25(29)13-16-43-31/h5-7,9-12,18,22,25,27-29,31,39H,8,13-17,19-21H2,1-4H3,(H,34,35)(H,36,40)/t25-,27-,28+,29-,31+/m0/s1
InChIKey
MRUFJAYJGSGYNJ-WCKDLAHTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-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

0
Patents

689.2917 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.29898 255.4
[M+Na]+ 712.28092 252.0
[M-H]- 688.28442 266.0
[M+NH4]+ 707.32552 257.2
[M+K]+ 728.25486 255.2
[M+H-H2O]+ 672.28896 251.5
[M+HCOO]- 734.28990 261.2
[M+CH3COO]- 748.30555 280.7
[M+Na-2H]- 710.26637 254.6
[M]+ 689.29115 265.3
[M]- 689.29225 265.3
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.