CID 472433

(2s)-n-[(1s,2r)-3-[(3-acetamido-4-fluoro-phenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H41FN6O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC(=C(C=C4)F)NC(=O)C
InChI
InChI=1S/C36H41FN6O7S/c1-22(2)20-43(51(49,50)26-14-15-27(37)30(18-26)39-23(3)44)21-33(45)31(17-24-9-5-4-6-10-24)41-36(48)32(19-34(38)46)42-35(47)29-16-13-25-11-7-8-12-28(25)40-29/h4-16,18,22,31-33,45H,17,19-21H2,1-3H3,(H2,38,46)(H,39,44)(H,41,48)(H,42,47)/t31-,32-,33+/m0/s1
InChIKey
CAPWDKWMNWCRCZ-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-acetamido-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-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

720.2742 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.28148 257.2
[M+Na]+ 743.26342 250.9
[M-H]- 719.26692 261.0
[M+NH4]+ 738.30802 250.5
[M+K]+ 759.23736 251.7
[M+H-H2O]+ 703.27146 245.2
[M+HCOO]- 765.27240 263.6
[M+CH3COO]- 779.28805 294.0
[M+Na-2H]- 741.24887 289.1
[M]+ 720.27365 306.4
[M]- 720.27475 306.4
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.