CID 515768

Schembl7304321

Structural Information

Molecular Formula
C37H46N6O5S
SMILES
CC1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C37H46N6O5S/c1-25(2)34(42-36(46)43(4)22-31-24-49-26(3)39-31)35(45)40-30(18-27-12-7-5-8-13-27)20-33(44)32(19-28-14-9-6-10-15-28)41-37(47)48-23-29-16-11-17-38-21-29/h5-17,21,24-25,30,32-34,44H,18-20,22-23H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/t30-,32-,33-,34-/m0/s1
InChIKey
MCOUEHVTYZHCJE-DYTOPAQESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

686.325 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33228 257.5
[M+Na]+ 709.31422 250.1
[M-H]- 685.31772 265.1
[M+NH4]+ 704.35882 252.6
[M+K]+ 725.28816 249.2
[M+H-H2O]+ 669.32226 245.5
[M+HCOO]- 731.32320 266.7
[M+CH3COO]- 745.33885 282.1
[M+Na-2H]- 707.29967 251.7
[M]+ 686.32445 260.2
[M]- 686.32555 260.2
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