CID 466959

2-(11-{2-[benzenesulfonyl-(3-methyl-butyl)-amino]-1-hydroxy-ethyl}-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-8-yl)-acetamide, inhibitor 2

Structural Information

Molecular Formula
C29H40N4O7S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1
InChIKey
HOUHLOFMBSYNBO-KKUQBAQOSA-N
Compound name
2-[(8S,11S)-11-[(1R)-2-[benzenesulfonyl(3-methylbutyl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

588.2618 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.26908 240.8
[M+Na]+ 611.25102 232.6
[M-H]- 587.25452 219.7
[M+NH4]+ 606.29562 239.5
[M+K]+ 627.22496 236.8
[M+H-H2O]+ 571.25906 242.7
[M+HCOO]- 633.26000 226.9
[M+CH3COO]- 647.27565 252.4
[M+Na-2H]- 609.23647 247.3
[M]+ 588.26125 242.2
[M]- 588.26235 242.2
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

patents stripe