CID 508305

Schembl13037386

Structural Information

Molecular Formula
C36H43N5O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)NC)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C36H43N5O6S/c1-25(2)20-21-41(48(46,47)28-15-8-5-9-16-28)24-33(42)31(22-26-12-6-4-7-13-26)39-36(45)32(23-34(43)37-3)40-35(44)30-19-18-27-14-10-11-17-29(27)38-30/h4-19,25,31-33,42H,20-24H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1
InChIKey
MWDWAPFGCHBJMH-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

673.2934 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.30068 250.9
[M+Na]+ 696.28262 244.5
[M-H]- 672.28612 256.1
[M+NH4]+ 691.32722 246.5
[M+K]+ 712.25656 243.6
[M+H-H2O]+ 656.29066 239.3
[M+HCOO]- 718.29160 258.7
[M+CH3COO]- 732.30725 281.3
[M+Na-2H]- 694.26807 251.0
[M]+ 673.29285 253.1
[M]- 673.29395 253.1
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

patents stripe