CID 488067

1h-indole-3-propanamide, .alpha.-(acetylamino)-n-[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (.alpha.^3r)-

Structural Information

Molecular Formula
C34H40N4O4
SMILES
CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C34H40N4O4/c1-22(39)36-30(19-25-21-35-28-17-11-10-15-26(25)28)33(42)37-29(18-23-12-6-5-7-13-23)31(40)20-24-14-8-9-16-27(24)32(41)38-34(2,3)4/h5-17,21,29-31,35,40H,18-20H2,1-4H3,(H,36,39)(H,37,42)(H,38,41)/t29-,30+,31+/m0/s1
InChIKey
ONVLUGGDVOFXMT-OJDZSJEKSA-N
Compound name
2-[(2R,3S)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.30493 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.31221 237.5
[M+Na]+ 591.29415 234.9
[M-H]- 567.29765 242.9
[M+NH4]+ 586.33875 239.0
[M+K]+ 607.26809 231.2
[M+H-H2O]+ 551.30219 227.3
[M+HCOO]- 613.30313 250.5
[M+CH3COO]- 627.31878 259.1
[M+Na-2H]- 589.27960 234.6
[M]+ 568.30438 236.4
[M]- 568.30548 236.4
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.