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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.