CID 503185

Schembl7387385

Structural Information

Molecular Formula
C41H51N5O4S
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=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H51N5O4S/c1-27(2)37(44-38(48)33-21-20-29-16-12-13-19-32(29)42-33)40(50)43-34(24-28-14-8-6-9-15-28)36(47)26-46-23-22-31(51-30-17-10-7-11-18-30)25-35(46)39(49)45-41(3,4)5/h6-21,27,31,34-37,47H,22-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
ZDVRLYNGOYNMHT-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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

5
Patents

709.36615 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.37343 257.6
[M+Na]+ 732.35537 250.0
[M-H]- 708.35887 262.2
[M+NH4]+ 727.39997 250.4
[M+K]+ 748.32931 246.5
[M+H-H2O]+ 692.36341 245.7
[M+HCOO]- 754.36435 257.6
[M+CH3COO]- 768.38000 285.8
[M+Na-2H]- 730.34082 254.3
[M]+ 709.36560 254.4
[M]- 709.36670 254.4
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