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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.