CID 467651

Chembl89076

Structural Information

Molecular Formula
C33H44N4O7S2
SMILES
CCN(C(C)C)S(=O)(=O)CC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H44N4O7S2/c1-7-37(22(2)3)46(42,43)20-19-28-29(44-28)27(21-23-13-9-8-10-14-23)35-32(39)30(33(4,5)45(6,40)41)36-31(38)26-18-17-24-15-11-12-16-25(24)34-26/h8-18,22,27-30H,7,19-21H2,1-6H3,(H,35,39)(H,36,38)/t27-,28-,29+,30+/m0/s1
InChIKey
FCKCZIINZXEXBX-VZNYXHRGSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[ethyl(propan-2-yl)sulfamoyl]ethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.26514 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.27242 239.2
[M+Na]+ 695.25436 237.1
[M-H]- 671.25786 245.9
[M+NH4]+ 690.29896 232.0
[M+K]+ 711.22830 235.2
[M+H-H2O]+ 655.26240 231.0
[M+HCOO]- 717.26334 241.9
[M+CH3COO]- 731.27899 276.8
[M+Na-2H]- 693.23981 244.0
[M]+ 672.26459 248.7
[M]- 672.26569 248.7
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.