CID 467080

N-(4-{[{(2r)-2-hydroxy-2-[(8s,11s)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}(3-methylbutyl)amino]sulfonyl}phenyl)acetamide

Structural Information

Molecular Formula
C32H46N4O7S
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)NC(=O)C
InChI
InChI=1S/C32H46N4O7S/c1-21(2)16-17-36(44(41,42)27-14-10-25(11-15-27)33-23(5)37)20-29(38)28-19-24-8-12-26(13-9-24)43-18-6-7-30(39)35-31(22(3)4)32(40)34-28/h8-15,21-22,28-29,31,38H,6-7,16-20H2,1-5H3,(H,33,37)(H,34,40)(H,35,39)/t28-,29+,31-/m0/s1
InChIKey
MEOXEWAMABJALL-FLBADVGZSA-N
Compound name
N-[4-[[(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]-(3-methylbutyl)sulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3087 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.31598 254.5
[M+Na]+ 653.29792 245.2
[M-H]- 629.30142 233.4
[M+NH4]+ 648.34252 251.8
[M+K]+ 669.27186 249.9
[M+H-H2O]+ 613.30596 256.5
[M+HCOO]- 675.30690 239.0
[M+CH3COO]- 689.32255 261.6
[M+Na-2H]- 651.28337 261.3
[M]+ 630.30815 257.0
[M]- 630.30925 257.0
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.