CID 451731

127750-00-9

Structural Information

Molecular Formula
C34H45N5O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C34H45N5O4S/c1-34(2,3)38-33(43)29-16-10-11-19-39(29)21-30(40)27(20-23-12-6-5-7-13-23)36-32(42)28(22-44-4)37-31(41)26-18-17-24-14-8-9-15-25(24)35-26/h5-9,12-15,17-18,27-30,40H,10-11,16,19-22H2,1-4H3,(H,36,42)(H,37,41)(H,38,43)/t27-,28-,29-,30+/m0/s1
InChIKey
MATDMESVLVWDAX-GCXHJFECSA-N
Compound name
N-[(2R)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.3192 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.32648 241.0
[M+Na]+ 642.30842 235.2
[M-H]- 618.31192 243.4
[M+NH4]+ 637.35302 238.1
[M+K]+ 658.28236 231.5
[M+H-H2O]+ 602.31646 230.1
[M+HCOO]- 664.31740 243.1
[M+CH3COO]- 678.33305 268.6
[M+Na-2H]- 640.29387 238.8
[M]+ 619.31865 238.4
[M]- 619.31975 238.4
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

No patent data available for this compound.