CID 468395

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

Structural Information

Molecular Formula
C34H39N5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=CC=CC=C4N3)O
InChI
InChI=1S/C34H39N5O5/c1-34(2,3)39-31(42)24-15-9-7-13-22(24)19-29(40)26(17-21-11-5-4-6-12-21)37-33(44)28(20-30(35)41)38-32(43)27-18-23-14-8-10-16-25(23)36-27/h4-16,18,26,28-29,36,40H,17,19-20H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,42)/t26-,28-,29+/m0/s1
InChIKey
SOIQCSLBBISPAD-PIZZNKLWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(1H-indole-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2951 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.30238 239.4
[M+Na]+ 620.28432 235.5
[M-H]- 596.28782 244.4
[M+NH4]+ 615.32892 238.9
[M+K]+ 636.25826 233.5
[M+H-H2O]+ 580.29236 229.3
[M+HCOO]- 642.29330 252.3
[M+CH3COO]- 656.30895 266.8
[M+Na-2H]- 618.26977 236.2
[M]+ 597.29455 237.0
[M]- 597.29565 237.0
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.