CID 467081

4-amino-n-[(2r)-2-hydroxy-2-[(3s,6s)-6-isopropyl-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]ethyl]-n-isopentyl-benzenesulfonamide

Structural Information

Molecular Formula
C30H44N4O6S
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=C(C=C3)N
InChI
InChI=1S/C30H44N4O6S/c1-20(2)15-16-34(41(38,39)25-13-9-23(31)10-14-25)19-27(35)26-18-22-7-11-24(12-8-22)40-17-5-6-28(36)33-29(21(3)4)30(37)32-26/h7-14,20-21,26-27,29,35H,5-6,15-19,31H2,1-4H3,(H,32,37)(H,33,36)/t26-,27+,29-/m0/s1
InChIKey
ATXBWAUIQUXULA-GKRYNVPLSA-N
Compound name
4-amino-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

0
References

0
Patents

588.29816 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30544 247.5
[M+Na]+ 611.28738 239.6
[M-H]- 587.29088 226.5
[M+NH4]+ 606.33198 246.5
[M+K]+ 627.26132 243.4
[M+H-H2O]+ 571.29542 249.3
[M+HCOO]- 633.29636 232.7
[M+CH3COO]- 647.31201 254.6
[M+Na-2H]- 609.27283 252.0
[M]+ 588.29761 248.6
[M]- 588.29871 248.6
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.