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

7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.