CID 475244

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

Structural Information

Molecular Formula
C32H39N3O5
SMILES
CCNC(=O)[C@H](CC1=CC=CC=C1)N(CC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O)C(=O)C
InChI
InChI=1S/C32H39N3O5/c1-4-33-32(40)28(21-25-14-9-6-10-15-25)35(23(3)36)19-18-30(38)27(20-24-12-7-5-8-13-24)34-31(39)26-16-11-17-29(37)22(26)2/h5-17,27-28,30,37-38H,4,18-21H2,1-3H3,(H,33,40)(H,34,39)/t27-,28-,30+/m0/s1
InChIKey
VIXOJPQISAPIIN-TWLDFKIOSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(ethylamino)-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

545.289 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.29628 235.8
[M+Na]+ 568.27822 232.2
[M-H]- 544.28172 241.8
[M+NH4]+ 563.32282 237.2
[M+K]+ 584.25216 230.4
[M+H-H2O]+ 528.28626 224.3
[M+HCOO]- 590.28720 251.2
[M+CH3COO]- 604.30285 259.0
[M+Na-2H]- 566.26367 229.3
[M]+ 545.28845 235.6
[M]- 545.28955 235.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.