CID 514029

Schembl2779381

Structural Information

Molecular Formula
C37H46N6O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CN=C(C=C3)N)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C37H46N6O5S/c1-26(2)24-43(49(47,48)32-19-17-30(38)18-20-32)31(25-44)15-9-10-22-40-37(46)35(42-36(45)29-16-21-33(39)41-23-29)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,34-35,44H,9-10,15,22,24-25,38H2,1-2H3,(H2,39,41)(H,40,46)(H,42,45)/t31-,35-/m0/s1
InChIKey
GAFQOKJGGGHJRM-ZJJOJAIXSA-N
Compound name
6-amino-N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

686.325 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33228 254.6
[M+Na]+ 709.31422 248.1
[M-H]- 685.31772 261.4
[M+NH4]+ 704.35882 248.2
[M+K]+ 725.28816 245.9
[M+H-H2O]+ 669.32226 241.9
[M+HCOO]- 731.32320 264.0
[M+CH3COO]- 745.33885 286.5
[M+Na-2H]- 707.29967 252.5
[M]+ 686.32445 253.5
[M]- 686.32555 253.5
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