CID 5276460

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

Structural Information

Molecular Formula
C29H33FN4O4S2
SMILES
CC1=C(C=CC=C1F)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)N)O
InChI
InChI=1S/C29H33FN4O4S2/c1-18(2)16-34(40(37,38)21-12-13-24-27(15-21)39-29(31)33-24)17-26(35)25(14-20-8-5-4-6-9-20)32-28(36)22-10-7-11-23(30)19(22)3/h4-13,15,18,25-26,35H,14,16-17H2,1-3H3,(H2,31,33)(H,32,36)/t25-,26+/m0/s1
InChIKey
QGONAWCIAYDBKY-IZZNHLLZSA-N
Compound name
N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

584.19275 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.20003 233.8
[M+Na]+ 607.18197 236.1
[M-H]- 583.18547 239.9
[M+NH4]+ 602.22657 237.3
[M+K]+ 623.15591 230.8
[M+H-H2O]+ 567.19001 224.3
[M+HCOO]- 629.19095 240.5
[M+CH3COO]- 643.20660 260.8
[M+Na-2H]- 605.16742 232.3
[M]+ 584.19220 238.0
[M]- 584.19330 238.0
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