CID 503216

Schembl7389879

Structural Information

Molecular Formula
C41H51N5O6S
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)S(=O)(=O)C3=CC=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H51N5O6S/c1-27(2)37(44-38(48)33-21-20-29-16-12-13-19-32(29)42-33)40(50)43-34(24-28-14-8-6-9-15-28)36(47)26-46-23-22-31(25-35(46)39(49)45-41(3,4)5)53(51,52)30-17-10-7-11-18-30/h6-21,27,31,34-37,47H,22-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
IVFHLYVWPFVKHH-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-4-(benzenesulfonyl)-2-(tert-butylcarbamoyl)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

741.356 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.36328 258.6
[M+Na]+ 764.34522 250.8
[M-H]- 740.34872 263.4
[M+NH4]+ 759.38982 249.8
[M+K]+ 780.31916 249.4
[M+H-H2O]+ 724.35326 247.3
[M+HCOO]- 786.35420 257.8
[M+CH3COO]- 800.36985 289.6
[M+Na-2H]- 762.33067 258.3
[M]+ 741.35545 256.3
[M]- 741.35655 256.3
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.