CID 503067

(2s)-n-[(1s,2r)-1-benzyl-3-[3-(tert-butylamino)-3-oxo-propyl]sulfanyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C31H39N5O5S
SMILES
CC(C)(C)NC(=O)CCSC[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O
InChI
InChI=1S/C31H39N5O5S/c1-31(2,3)36-28(39)15-16-42-19-26(37)24(17-20-9-5-4-6-10-20)34-30(41)25(18-27(32)38)35-29(40)23-14-13-21-11-7-8-12-22(21)33-23/h4-14,24-26,37H,15-19H2,1-3H3,(H2,32,38)(H,34,41)(H,35,40)(H,36,39)/t24-,25-,26-/m0/s1
InChIKey
ZTVBIWHZUPGELY-GSDHBNRESA-N
Compound name
(2S)-N-[(2S,3R)-4-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.2672 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.27448 237.5
[M+Na]+ 616.25642 232.6
[M-H]- 592.25992 238.5
[M+NH4]+ 611.30102 236.6
[M+K]+ 632.23036 230.2
[M+H-H2O]+ 576.26446 227.4
[M+HCOO]- 638.26540 244.4
[M+CH3COO]- 652.28105 266.2
[M+Na-2H]- 614.24187 235.6
[M]+ 593.26665 237.9
[M]- 593.26775 237.9
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.