CID 509739

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[methyl(4-morpholinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C33H42N6O7S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)CN5CCOCC5
InChI
InChI=1S/C33H42N6O7S3/c1-23(2)18-39(19-29(40)28(15-24-7-5-4-6-8-24)36-33(42)46-21-25-17-34-22-47-25)49(43,44)26-9-10-27-30(16-26)48-32(35-27)37(3)31(41)20-38-11-13-45-14-12-38/h4-10,16-17,22-23,28-29,40H,11-15,18-21H2,1-3H3,(H,36,42)/t28-,29+/m0/s1
InChIKey
FYAVFHVWMSHFLP-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[methyl-(2-morpholin-4-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.2277 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.23498 252.0
[M+Na]+ 753.21692 248.8
[M-H]- 729.22042 260.3
[M+NH4]+ 748.26152 248.1
[M+K]+ 769.19086 248.5
[M+H-H2O]+ 713.22496 246.2
[M+HCOO]- 775.22590 250.8
[M+CH3COO]- 789.24155 278.9
[M+Na-2H]- 751.20237 254.0
[M]+ 730.22715 258.2
[M]- 730.22825 258.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.