CID 503209

Schembl7392014

Structural Information

Molecular Formula
C40H50N6O4S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SC3=CC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C40H50N6O4S/c1-26(2)36(44-37(48)31-19-18-28-15-9-10-16-30(28)42-31)39(50)43-32(23-27-13-7-6-8-14-27)34(47)25-46-22-20-29(51-35-17-11-12-21-41-35)24-33(46)38(49)45-40(3,4)5/h6-19,21,26,29,32-34,36,47H,20,22-25H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t29-,32+,33+,34-,36+/m1/s1
InChIKey
NUWDJJMCSNAWLU-DBXCXBEDSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyridin-2-ylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

710.36145 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.36873 255.3
[M+Na]+ 733.35067 248.2
[M-H]- 709.35417 259.2
[M+NH4]+ 728.39527 246.9
[M+K]+ 749.32461 244.5
[M+H-H2O]+ 693.35871 243.2
[M+HCOO]- 755.35965 254.6
[M+CH3COO]- 769.37530 285.4
[M+Na-2H]- 731.33612 253.2
[M]+ 710.36090 252.4
[M]- 710.36200 252.4
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