CID 5482802

(2r,3s,4s,5r)-3,4-dihydroxy-n,n'-bis[(1s)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-diphenethyl-hexanediamide

Structural Information

Molecular Formula
C34H50N4O6
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@H](CCC1=CC=CC=C1)[C@@H]([C@H]([C@@H](CCC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)NC)O)O
InChI
InChI=1S/C34H50N4O6/c1-21(2)27(33(43)35-5)37-31(41)25(19-17-23-13-9-7-10-14-23)29(39)30(40)26(20-18-24-15-11-8-12-16-24)32(42)38-28(22(3)4)34(44)36-6/h7-16,21-22,25-30,39-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t25-,26-,27+,28+,29+,30+/m1/s1
InChIKey
GHXMNIYXDTYJRJ-MYTZRPOQSA-N
Compound name
(2R,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(2-phenylethyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.37305 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.38033 253.2
[M+Na]+ 633.36227 244.0
[M-H]- 609.36577 253.4
[M+NH4]+ 628.40687 239.5
[M+K]+ 649.33621 246.0
[M+H-H2O]+ 593.37031 243.1
[M+HCOO]- 655.37125 213.3
[M+CH3COO]- 669.38690 274.1
[M+Na-2H]- 631.34772 239.6
[M]+ 610.37250 250.8
[M]- 610.37360 250.8
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.