CID 503214

Schembl7387029

Structural Information

Molecular Formula
C40H51N7O5
SMILES
CC1=NC(=NC=C1)O[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
InChI
InChI=1S/C40H51N7O5/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1
InChIKey
YFGTYVCGVKCYCE-PPVUWPOVSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)oxypiperidin-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

709.39514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.40242 259.1
[M+Na]+ 732.38436 252.5
[M-H]- 708.38786 263.1
[M+NH4]+ 727.42896 248.9
[M+K]+ 748.35830 250.3
[M+H-H2O]+ 692.39240 245.3
[M+HCOO]- 754.39334 261.6
[M+CH3COO]- 768.40899 288.6
[M+Na-2H]- 730.36981 256.4
[M]+ 709.39459 255.9
[M]- 709.39569 255.9
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