CID 466602

Bdbm1229

Structural Information

Molecular Formula
C33H48N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H48N4O5/c1-23(2)29(35-32(41)42-22-25-16-10-7-11-17-25)31(40)34-26(20-24-14-8-6-9-15-24)28(38)21-37-19-13-12-18-27(37)30(39)36-33(3,4)5/h6-11,14-17,23,26-29,38H,12-13,18-22H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/t26-,27-,28+,29-/m0/s1
InChIKey
DHGYJQQCTRWFTI-FKWFRFQNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.3625 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.36978 239.5
[M+Na]+ 603.35172 232.3
[M-H]- 579.35522 242.8
[M+NH4]+ 598.39632 238.0
[M+K]+ 619.32566 231.5
[M+H-H2O]+ 563.35976 228.5
[M+HCOO]- 625.36070 247.9
[M+CH3COO]- 639.37635 263.5
[M+Na-2H]- 601.33717 233.1
[M]+ 580.36195 235.3
[M]- 580.36305 235.3
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.