CID 503183

Schembl7387614

Structural Information

Molecular Formula
C38H51N5O6
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=N3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H51N5O6/c1-26(2)34(41-37(47)48-25-28-16-10-7-11-17-28)36(46)40-30(22-27-14-8-6-9-15-27)32(44)24-43-21-19-29(49-33-18-12-13-20-39-33)23-31(43)35(45)42-38(3,4)5/h6-18,20,26,29-32,34,44H,19,21-25H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t29-,30+,31+,32-,34+/m1/s1
InChIKey
XWNLKVLXXYGOKP-XXFURDKYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyridin-2-yloxypiperidin-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

3
Patents

673.3839 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.39118 254.5
[M+Na]+ 696.37312 246.2
[M-H]- 672.37662 259.4
[M+NH4]+ 691.41772 247.2
[M+K]+ 712.34706 245.6
[M+H-H2O]+ 656.38116 241.3
[M+HCOO]- 718.38210 261.0
[M+CH3COO]- 732.39775 279.4
[M+Na-2H]- 694.35857 249.4
[M]+ 673.38335 251.4
[M]- 673.38445 251.4
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