CID 5276467

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

Structural Information

Molecular Formula
C30H35BrN4O4S2
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
InChI
InChI=1S/C30H35BrN4O4S2/c1-19(2)17-35(41(38,39)23-11-13-25-28(16-23)40-30(32-4)34-25)18-27(36)26(15-21-8-6-5-7-9-21)33-29(37)24-12-10-22(31)14-20(24)3/h5-14,16,19,26-27,36H,15,17-18H2,1-4H3,(H,32,34)(H,33,37)/t26-,27+/m0/s1
InChIKey
IJKRKLVQZNIMRF-RRPNLBNLSA-N
Compound name
4-bromo-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

658.1283 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.13558 228.5
[M+Na]+ 681.11752 232.8
[M-H]- 657.12102 238.0
[M+NH4]+ 676.16212 233.7
[M+K]+ 697.09146 220.6
[M+H-H2O]+ 641.12556 225.5
[M+HCOO]- 703.12650 234.9
[M+CH3COO]- 717.14215 265.4
[M+Na-2H]- 679.10297 230.3
[M]+ 658.12775 252.1
[M]- 658.12885 252.1
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

patents stripe