CID 503051

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-pyrimidin-2-ylsulfanyl-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C28H28N6O4S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CSC2=NC=CC=N2)O)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C28H28N6O4S/c29-25(36)16-23(34-26(37)21-12-11-19-9-4-5-10-20(19)32-21)27(38)33-22(15-18-7-2-1-3-8-18)24(35)17-39-28-30-13-6-14-31-28/h1-14,22-24,35H,15-17H2,(H2,29,36)(H,33,38)(H,34,37)/t22-,23-,24-/m0/s1
InChIKey
WIYXHQMDOLBTMN-HJOGWXRNSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-pyrimidin-2-ylsulfanylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1893 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.19658 218.2
[M+Na]+ 567.17852 216.9
[M-H]- 543.18202 221.1
[M+NH4]+ 562.22312 216.6
[M+K]+ 583.15246 211.9
[M+H-H2O]+ 527.18656 206.8
[M+HCOO]- 589.18750 226.3
[M+CH3COO]- 603.20315 252.3
[M+Na-2H]- 565.16397 220.2
[M]+ 544.18875 217.4
[M]- 544.18985 217.4
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.