CID 467082

4-amino-n-[(2r)-2-hydroxy-2-[(3s,6s)-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]ethyl]-n-isopentyl-benzenesulfonamide

Structural Information

Molecular Formula
C31H46N4O6S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H46N4O6S/c1-21(2)16-17-35(42(39,40)26-14-10-24(32)11-15-26)20-28(36)27-19-23-8-12-25(13-9-23)41-18-6-5-7-29(37)34-30(22(3)4)31(38)33-27/h8-15,21-22,27-28,30,36H,5-7,16-20,32H2,1-4H3,(H,33,38)(H,34,37)/t27-,28+,30-/m0/s1
InChIKey
WQAIBHRDLOGRPM-LXQNXJGFSA-N
Compound name
4-amino-N-[(2R)-2-[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3138 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.32108 250.0
[M+Na]+ 625.30302 241.0
[M-H]- 601.30652 228.1
[M+NH4]+ 620.34762 248.6
[M+K]+ 641.27696 245.0
[M+H-H2O]+ 585.31106 251.9
[M+HCOO]- 647.31200 233.8
[M+CH3COO]- 661.32765 243.5
[M+Na-2H]- 623.28847 254.4
[M]+ 602.31325 250.6
[M]- 602.31435 250.6
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.