CID 503175

Schembl7382651

Structural Information

Molecular Formula
C39H52N4O5
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)C3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H52N4O5/c1-27(2)35(41-38(47)48-26-29-17-11-7-12-18-29)37(46)40-32(23-28-15-9-6-10-16-28)34(44)25-43-22-21-31(30-19-13-8-14-20-30)24-33(43)36(45)42-39(3,4)5/h6-20,27,31-35,44H,21-26H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
LGQXWAGEHBNVLP-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

656.3938 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.40108 255.2
[M+Na]+ 679.38302 246.8
[M-H]- 655.38652 260.9
[M+NH4]+ 674.42762 249.9
[M+K]+ 695.35696 245.3
[M+H-H2O]+ 639.39106 242.6
[M+HCOO]- 701.39200 262.4
[M+CH3COO]- 715.40765 277.6
[M+Na-2H]- 677.36847 248.3
[M]+ 656.39325 250.5
[M]- 656.39435 250.5
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