CID 508309

Schembl11989391

Structural Information

Molecular Formula
C37H42N6O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)C3=NC4=CC=CC=C4C=C3)O)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C37H42N6O5S/c1-26(2)19-20-43(49(47,48)30-14-7-4-8-15-30)24-35(44)33(21-27-11-5-3-6-12-27)41-37(46)34(22-29-23-38-25-39-29)42-36(45)32-18-17-28-13-9-10-16-31(28)40-32/h3-18,23,25-26,33-35,44H,19-22,24H2,1-2H3,(H,38,39)(H,41,46)(H,42,45)/t33-,34-,35+/m0/s1
InChIKey
LUNWGOAAZDELAC-PUPDPRJKSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

682.29376 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.30104 247.5
[M+Na]+ 705.28298 243.3
[M-H]- 681.28648 254.1
[M+NH4]+ 700.32758 241.9
[M+K]+ 721.25692 240.0
[M+H-H2O]+ 665.29102 236.3
[M+HCOO]- 727.29196 254.5
[M+CH3COO]- 741.30761 275.2
[M+Na-2H]- 703.26843 248.6
[M]+ 682.29321 249.7
[M]- 682.29431 249.7
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

patents stripe