CID 466960

N-[2-hydroxy-2-(8-isopropyl-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-ethyl]-n-(3-methyl-butyl)-benzenesulfonamide,inhibitor 3

Structural Information

Molecular Formula
C30H43N3O6S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1
InChIKey
WRUVOSYKHXGAQN-GKRYNVPLSA-N
Compound name
N-[(2R)-2-[(8S,11S)-6,9-dioxo-8-propan-2-yl-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

573.28723 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.29451 243.3
[M+Na]+ 596.27645 235.6
[M-H]- 572.27995 222.6
[M+NH4]+ 591.32105 243.2
[M+K]+ 612.25039 238.9
[M+H-H2O]+ 556.28449 244.7
[M+HCOO]- 618.28543 228.4
[M+CH3COO]- 632.30108 248.7
[M+Na-2H]- 594.26190 247.9
[M]+ 573.28668 245.4
[M]- 573.28778 245.4
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