CID 514022

Chembl438249

Structural Information

Molecular Formula
C38H46N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)O)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H46N4O6S/c1-27(2)25-42(49(47,48)34-22-18-31(39)19-23-34)32(26-43)15-9-10-24-40-38(46)36(41-37(45)30-16-20-33(44)21-17-30)35(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-23,27,32,35-36,43-44H,9-10,15,24-26,39H2,1-2H3,(H,40,46)(H,41,45)/t32-,36-/m0/s1
InChIKey
YAOSIGBNGZRGFR-IKYOIFQTSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

686.3138 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.32108 257.2
[M+Na]+ 709.30302 250.3
[M-H]- 685.30652 264.0
[M+NH4]+ 704.34762 251.7
[M+K]+ 725.27696 248.4
[M+H-H2O]+ 669.31106 245.0
[M+HCOO]- 731.31200 265.7
[M+CH3COO]- 745.32765 282.2
[M+Na-2H]- 707.28847 253.7
[M]+ 686.31325 257.0
[M]- 686.31435 257.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe