CID 503212

Schembl7385580

Structural Information

Molecular Formula
C39H49N7O5
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=NC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C39H49N7O5/c1-25(2)34(44-35(48)30-17-16-27-14-9-10-15-29(27)42-30)37(50)43-31(22-26-12-7-6-8-13-26)33(47)24-46-21-18-28(51-38-40-19-11-20-41-38)23-32(46)36(49)45-39(3,4)5/h6-17,19-20,25,28,31-34,47H,18,21-24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+/m1/s1
InChIKey
WVGRHWRWTNESQC-ZVGDERKOSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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

695.3795 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.38678 253.4
[M+Na]+ 718.36872 246.4
[M-H]- 694.37222 257.2
[M+NH4]+ 713.41332 243.4
[M+K]+ 734.34266 244.1
[M+H-H2O]+ 678.37676 239.5
[M+HCOO]- 740.37770 256.2
[M+CH3COO]- 754.39335 284.6
[M+Na-2H]- 716.35417 251.9
[M]+ 695.37895 249.4
[M]- 695.38005 249.4
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

No patent data available for this compound.