CID 509652

N-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]-4-bromo-2-methyl-benzamide

Structural Information

Molecular Formula
C35H42BrN5O5S2
SMILES
CC1=C(C=CC(=C1)Br)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCCC5)O
InChI
InChI=1S/C35H42BrN5O5S2/c1-23(2)20-41(21-31(42)30(18-25-9-5-4-6-10-25)37-34(44)28-13-11-26(36)17-24(28)3)48(45,46)27-12-14-29-32(19-27)47-35(38-29)39-33(43)22-40-15-7-8-16-40/h4-6,9-14,17,19,23,30-31,42H,7-8,15-16,18,20-22H2,1-3H3,(H,37,44)(H,38,39,43)/t30-,31+/m0/s1
InChIKey
CXKUGLFKSKOWHQ-IOWSJCHKSA-N
Compound name
4-bromo-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.1811 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.18838 245.7
[M+Na]+ 778.17032 246.6
[M-H]- 754.17382 256.7
[M+NH4]+ 773.21492 247.3
[M+K]+ 794.14426 236.9
[M+H-H2O]+ 738.17836 244.3
[M+HCOO]- 800.17930 249.1
[M+CH3COO]- 814.19495 278.4
[M+Na-2H]- 776.15577 245.0
[M]+ 755.18055 267.7
[M]- 755.18165 267.7
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.