CID 503227

Schembl7380878

Structural Information

Molecular Formula
C40H50N8O5S
SMILES
CC1=CC(=NC(=N1)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C
InChI
InChI=1S/C40H50N8O5S/c1-24-19-25(2)43-39(42-24)54-28-17-18-48(33(21-28)38(53)47-40(3,4)5)23-34(49)31(20-26-11-7-6-8-12-26)45-37(52)32(22-35(41)50)46-36(51)30-16-15-27-13-9-10-14-29(27)44-30/h6-16,19,28,31-34,49H,17-18,20-23H2,1-5H3,(H2,41,50)(H,45,52)(H,46,51)(H,47,53)/t28-,31+,32+,33+,34-/m1/s1
InChIKey
KVVDGVPHHUUYKP-LSOHEVAPSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

754.3625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.36978 261.4
[M+Na]+ 777.35172 254.8
[M-H]- 753.35522 264.6
[M+NH4]+ 772.39632 249.8
[M+K]+ 793.32566 251.9
[M+H-H2O]+ 737.35976 249.6
[M+HCOO]- 799.36070 260.3
[M+CH3COO]- 813.37635 297.2
[M+Na-2H]- 775.33717 281.5
[M]+ 754.36195 301.1
[M]- 754.36305 301.1
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

patents stripe