CID 10010303

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-3-methyl-2-[(2-morpholinoacetyl)amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[(2-morpholinoacetyl)amino]butanamide

Structural Information

Molecular Formula
C40H60N6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CN3CCOCC3)O)O)NC(=O)CN4CCOCC4
InChI
InChI=1S/C40H60N6O8/c1-27(2)35(43-33(47)25-45-15-19-53-20-16-45)39(51)41-31(23-29-11-7-5-8-12-29)37(49)38(50)32(24-30-13-9-6-10-14-30)42-40(52)36(28(3)4)44-34(48)26-46-17-21-54-22-18-46/h5-14,27-28,31-32,35-38,49-50H,15-26H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t31-,32-,35-,36-,37+,38+/m0/s1
InChIKey
YHKZDBALMCNUQR-JJIMUVMESA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.44727 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 277.1
[M+Na]+ 775.43649 275.6
[M-H]- 751.43999 277.1
[M+NH4]+ 770.48109 278.4
[M+K]+ 791.41043 269.8
[M+H-H2O]+ 735.44453 255.7
[M+HCOO]- 797.44547 279.0
[M+CH3COO]- 811.46112 296.5
[M+Na-2H]- 773.42194 305.9
[M]+ 752.44672 313.0
[M]- 752.44782 313.0
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.