CID 475231

N-[(1s,2r)-4-[acetyl-[(1s)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]amino]-1-benzyl-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C34H43N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN([C@@H](CC3=CC=CC=C3)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C34H43N3O5/c1-23-27(17-12-18-30(23)39)32(41)35-28(21-25-13-8-6-9-14-25)31(40)19-20-37(24(2)38)29(33(42)36-34(3,4)5)22-26-15-10-7-11-16-26/h6-18,28-29,31,39-40H,19-22H2,1-5H3,(H,35,41)(H,36,42)/t28-,29-,31+/m0/s1
InChIKey
VETICLARWVZRBJ-GSBZAIBZSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.32025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.32753 241.5
[M+Na]+ 596.30947 237.5
[M-H]- 572.31297 247.4
[M+NH4]+ 591.35407 242.0
[M+K]+ 612.28341 236.3
[M+H-H2O]+ 556.31751 230.6
[M+HCOO]- 618.31845 254.8
[M+CH3COO]- 632.33410 264.3
[M+Na-2H]- 594.29492 235.6
[M]+ 573.31970 241.5
[M]- 573.32080 241.5
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.