CID 467653

Chembl313237

Structural Information

Molecular Formula
C36H42N4O7S2
SMILES
CCN(C1=CC=CC=C1)S(=O)(=O)CC[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C36H42N4O7S2/c1-5-40(27-17-10-7-11-18-27)49(45,46)23-22-31-32(47-31)30(24-25-14-8-6-9-15-25)38-35(42)33(36(2,3)48(4,43)44)39-34(41)29-21-20-26-16-12-13-19-28(26)37-29/h6-21,30-33H,5,22-24H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32+,33+/m0/s1
InChIKey
ZFBSCOKFIFFBRG-UYEZAFAQSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[ethyl(phenyl)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

706.2495 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.25678 243.8
[M+Na]+ 729.23872 241.9
[M-H]- 705.24222 252.9
[M+NH4]+ 724.28332 234.8
[M+K]+ 745.21266 239.9
[M+H-H2O]+ 689.24676 234.7
[M+HCOO]- 751.24770 248.0
[M+CH3COO]- 765.26335 280.2
[M+Na-2H]- 727.22417 250.8
[M]+ 706.24895 251.9
[M]- 706.25005 251.9
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.