CID 468570

Chembl69362

Structural Information

Molecular Formula
C34H43N3O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H43N3O4/c1-26(2)31(36-33(39)41-25-29-16-10-5-11-17-29)32(38)35-30(24-28-14-8-4-9-15-28)34(40)19-22-37(23-20-34)21-18-27-12-6-3-7-13-27/h3-17,26,30-31,40H,18-25H2,1-2H3,(H,35,38)(H,36,39)/t30-,31-/m0/s1
InChIKey
SNTPWCRWZNTRGT-CONSDPRKSA-N
Compound name
benzyl N-[(2S)-1-[[(1S)-1-[4-hydroxy-1-(2-phenylethyl)piperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3254 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.33268 237.1
[M+Na]+ 580.31462 232.2
[M-H]- 556.31812 243.3
[M+NH4]+ 575.35922 238.0
[M+K]+ 596.28856 228.4
[M+H-H2O]+ 540.32266 224.1
[M+HCOO]- 602.32360 247.9
[M+CH3COO]- 616.33925 254.0
[M+Na-2H]- 578.30007 233.1
[M]+ 557.32485 232.1
[M]- 557.32595 232.1
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.