CID 5479280

Bdbm1269

Structural Information

Molecular Formula
C36H47N3O5
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H47N3O5/c1-25(2)32(34(42)37-24-28-19-13-8-14-20-28)39-33(41)29(21-26-15-9-6-10-16-26)23-31(40)30(22-27-17-11-7-12-18-27)38-35(43)44-36(3,4)5/h6-20,25,29-32,40H,21-24H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t29-,30+,31+,32+/m1/s1
InChIKey
UKOAHKBCCOTOFZ-ZLESDFJESA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.35156 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.35884 248.5
[M+Na]+ 624.34078 241.6
[M-H]- 600.34428 253.2
[M+NH4]+ 619.38538 247.2
[M+K]+ 640.31472 240.6
[M+H-H2O]+ 584.34882 237.2
[M+HCOO]- 646.34976 260.1
[M+CH3COO]- 660.36541 267.3
[M+Na-2H]- 622.32623 242.1
[M]+ 601.35101 247.6
[M]- 601.35211 247.6
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.