CID 453522

Bdbm1270

Structural Information

Molecular Formula
C39H45N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)NCC4=CC=CC=C4)O
InChI
InChI=1S/C39H45N3O5/c1-39(2,3)47-38(46)41-33(25-29-18-10-5-11-19-29)34(43)26-32(24-28-16-8-4-9-17-28)36(44)42-35(31-22-14-7-15-23-31)37(45)40-27-30-20-12-6-13-21-30/h4-23,32-35,43H,24-27H2,1-3H3,(H,40,45)(H,41,46)(H,42,44)/t32-,33+,34+,35+/m1/s1
InChIKey
YKDLHFISQNAKEA-KWRMZWAXSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.33594 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.34322 252.1
[M+Na]+ 658.32516 244.8
[M-H]- 634.32866 259.4
[M+NH4]+ 653.36976 248.5
[M+K]+ 674.29910 242.7
[M+H-H2O]+ 618.33320 239.3
[M+HCOO]- 680.33414 264.5
[M+CH3COO]- 694.34979 270.8
[M+Na-2H]- 656.31061 248.3
[M]+ 635.33539 249.8
[M]- 635.33649 249.8
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.