CID 503211

Schembl7390412

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=CC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-19-18-29-15-9-10-17-32(29)43-33)40(51)44-34(23-28-13-7-6-8-14-28)36(48)25-47-22-20-31(52-26-30-16-11-12-21-42-30)24-35(47)39(50)46-41(3,4)5/h6-19,21,27,31,34-37,48H,20,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
YPAGDTRDMJJETP-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-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

0
References

4
Patents

724.3771 Da
Monoisotopic Mass

6.0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.