CID 503089

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C37H44N6O6S
SMILES
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](CSC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C37H44N6O6S/c1-6-43-20-26(32(46)25-17-16-22(2)39-33(25)43)34(47)41-28(19-31(38)45)36(49)40-27(18-23-12-8-7-9-13-23)29(44)21-50-30-15-11-10-14-24(30)35(48)42-37(3,4)5/h7-17,20,27-29,44H,6,18-19,21H2,1-5H3,(H2,38,45)(H,40,49)(H,41,47)(H,42,48)/t27-,28-,29-/m0/s1
InChIKey
MRKBJNAYIRWDTC-AWCRTANDSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.3043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31158 261.1
[M+Na]+ 723.29352 257.3
[M-H]- 699.29702 264.8
[M+NH4]+ 718.33812 254.7
[M+K]+ 739.26746 255.1
[M+H-H2O]+ 683.30156 249.9
[M+HCOO]- 745.30250 266.1
[M+CH3COO]- 759.31815 288.8
[M+Na-2H]- 721.27897 258.3
[M]+ 700.30375 263.6
[M]- 700.30485 263.6
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.