CID 472425

(2s)-n-[(1s,2r)-1-benzyl-3-[benzyl(methylsulfonyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C32H35N5O6S
SMILES
CS(=O)(=O)N(CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C32H35N5O6S/c1-44(42,43)37(20-23-12-6-3-7-13-23)21-29(38)27(18-22-10-4-2-5-11-22)35-32(41)28(19-30(33)39)36-31(40)26-17-16-24-14-8-9-15-25(24)34-26/h2-17,27-29,38H,18-21H2,1H3,(H2,33,39)(H,35,41)(H,36,40)/t27-,28-,29+/m0/s1
InChIKey
SMKXCJYHMWPKLG-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl(methylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.23083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.23811 236.2
[M+Na]+ 640.22005 231.9
[M-H]- 616.22355 241.7
[M+NH4]+ 635.26465 233.9
[M+K]+ 656.19399 230.4
[M+H-H2O]+ 600.22809 224.9
[M+HCOO]- 662.22903 245.6
[M+CH3COO]- 676.24468 270.1
[M+Na-2H]- 638.20550 237.8
[M]+ 617.23028 236.8
[M]- 617.23138 236.8
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.