CID 503184

Schembl7387806

Structural Information

Molecular Formula
C39H58N4O5
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)C3CCCCC3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H58N4O5/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/h6-7,9-12,15-18,27,30-35,44H,8,13-14,19-26H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
BYMUNSWZANGELT-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-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

662.44073 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.44801 255.0
[M+Na]+ 685.42995 244.0
[M-H]- 661.43345 259.4
[M+NH4]+ 680.47455 249.4
[M+K]+ 701.40389 242.9
[M+H-H2O]+ 645.43799 243.0
[M+HCOO]- 707.43893 258.1
[M+CH3COO]- 721.45458 279.1
[M+Na-2H]- 683.41540 245.7
[M]+ 662.44018 246.4
[M]- 662.44128 246.4
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