CID 503210

Schembl7388371

Structural Information

Molecular Formula
C41H51N5O5
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)OC3=CC=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H51N5O5/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
PRZALZBSPVSENH-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-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

693.38904 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.39632 257.7
[M+Na]+ 716.37826 249.8
[M-H]- 692.38176 263.0
[M+NH4]+ 711.42286 250.3
[M+K]+ 732.35220 248.0
[M+H-H2O]+ 676.38630 244.3
[M+HCOO]- 738.38724 262.2
[M+CH3COO]- 752.40289 285.3
[M+Na-2H]- 714.36371 253.7
[M]+ 693.38849 253.2
[M]- 693.38959 253.2
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

patents stripe