CID 465770

N-[(1s)-1-[(2r,3s)-3-[[(4-aminophenyl)sulfonylamino]methyl]oxiran-2-yl]-2-phenyl-ethyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C31H32N6O6S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H]2[C@@H](O2)CNS(=O)(=O)C3=CC=C(C=C3)N)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C31H32N6O6S/c32-21-11-13-22(14-12-21)44(41,42)34-18-27-29(43-27)25(16-19-6-2-1-3-7-19)36-31(40)26(17-28(33)38)37-30(39)24-15-10-20-8-4-5-9-23(20)35-24/h1-15,25-27,29,34H,16-18,32H2,(H2,33,38)(H,36,40)(H,37,39)/t25-,26?,27-,29+/m0/s1
InChIKey
OLLSYEVTWPOLKT-IQPRDNBDSA-N
Compound name
N-[(1S)-1-[(2R,3S)-3-[[(4-aminophenyl)sulfonylamino]methyl]oxiran-2-yl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.2104 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.21768 222.5
[M+Na]+ 639.19962 222.5
[M-H]- 615.20312 232.0
[M+NH4]+ 634.24422 215.6
[M+K]+ 655.17356 219.3
[M+H-H2O]+ 599.20766 213.3
[M+HCOO]- 661.20860 235.2
[M+CH3COO]- 675.22425 272.2
[M+Na-2H]- 637.18507 226.7
[M]+ 616.20985 225.5
[M]- 616.21095 225.5
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.