CID 446262

Bila 1906 bs

Structural Information

Molecular Formula
C41H52N6O4S
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)SCC3=CN=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
IMPWGYVYFQPDFN-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-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

3
References

55
Patents

724.3771 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.38438 258.8
[M+Na]+ 747.36632 251.2
[M-H]- 723.36982 262.4
[M+NH4]+ 742.41092 249.7
[M+K]+ 763.34026 247.3
[M+H-H2O]+ 707.37436 246.5
[M+HCOO]- 769.37530 257.7
[M+CH3COO]- 783.39095 288.0
[M+Na-2H]- 745.35177 256.2
[M]+ 724.37655 256.1
[M]- 724.37765 256.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe