CID 471213

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-(1h-indol-3-ylmethyl)-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C44H46N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NCC3=CNC4=CC=CC=C43)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C44H46N6O5/c1-44(2,3)50-41(53)33-18-9-7-16-30(33)24-39(51)37(23-28-13-5-4-6-14-28)48-43(55)38(49-42(54)36-22-21-29-15-8-11-19-34(29)47-36)25-40(52)46-27-31-26-45-35-20-12-10-17-32(31)35/h4-22,26,37-39,45,51H,23-25,27H2,1-3H3,(H,46,52)(H,48,55)(H,49,54)(H,50,53)/t37-,38-,39+/m0/s1
InChIKey
LXGLKOORKHJQIN-VDYROPKHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-(1H-indol-3-ylmethyl)-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.35297 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.36025 259.6
[M+Na]+ 761.34219 253.2
[M-H]- 737.34569 266.7
[M+NH4]+ 756.38679 252.4
[M+K]+ 777.31613 250.8
[M+H-H2O]+ 721.35023 247.5
[M+HCOO]- 783.35117 268.6
[M+CH3COO]- 797.36682 290.9
[M+Na-2H]- 759.32764 259.9
[M]+ 738.35242 258.1
[M]- 738.35352 258.1
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.