CID 503207

Schembl7381530

Structural Information

Molecular Formula
C41H53N7O4S
SMILES
CC1=CC(=NC(=N1)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C
InChI
InChI=1S/C41H53N7O4S/c1-25(2)36(46-37(50)32-18-17-29-15-11-12-16-31(29)44-32)39(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)38(51)47-41(5,6)7)53-40-42-26(3)21-27(4)43-40/h8-18,21,25,30,33-36,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
GODVNCCAJHNHBF-AIIVFDHXSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-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

5
Patents

739.388 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.39528 263.7
[M+Na]+ 762.37722 257.7
[M-H]- 738.38072 267.1
[M+NH4]+ 757.42182 253.4
[M+K]+ 778.35116 253.7
[M+H-H2O]+ 722.38526 251.5
[M+HCOO]- 784.38620 261.3
[M+CH3COO]- 798.40185 293.1
[M+Na-2H]- 760.36267 260.3
[M]+ 739.38745 262.4
[M]- 739.38855 262.4
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