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

3
Patents

695.3795 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.386776 253.4
[M+Na]+ 718.368718 246.4
[M-H]- 694.372224 257.2
[M+NH4]+ 713.413323 243.4
[M+K]+ 734.342658 244.1
[M+H-H2O]+ 678.376760 239.5
[M+HCOO]- 740.377701 256.2
[M+CH3COO]- 754.393351 284.6
[M+Na-2H]- 716.354166 251.9
[M]+ 695.37895142 249.4
[M]- 695.38004858 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

patents stripe