CID 5479287

Bdbm1278

Structural Information

Molecular Formula
C35H54N4O5
SMILES
CC(C)C[C@@H](C(=O)NCCCN(C)C)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H54N4O5/c1-25(2)21-30(33(42)36-19-14-20-39(6)7)37-32(41)28(22-26-15-10-8-11-16-26)24-31(40)29(23-27-17-12-9-13-18-27)38-34(43)44-35(3,4)5/h8-13,15-18,25,28-31,40H,14,19-24H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)/t28-,29+,30+,31+/m1/s1
InChIKey
UXSSUAWLKFHZPM-BHSUFKTOSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-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

610.4094 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.41668 255.7
[M+Na]+ 633.39862 247.9
[M-H]- 609.40212 258.6
[M+NH4]+ 628.44322 245.0
[M+K]+ 649.37256 249.0
[M+H-H2O]+ 593.40666 244.9
[M+HCOO]- 655.40760 228.1
[M+CH3COO]- 669.42325 276.3
[M+Na-2H]- 631.38407 246.9
[M]+ 610.40885 257.8
[M]- 610.40995 257.8
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.