CID 3001468

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

Structural Information

Molecular Formula
C42H64N6O8
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)CCN3CCOCC3)O)O)NC(=O)CCN4CCOCC4
InChI
InChI=1S/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t33-,34-,37-,38-,39+,40+/m0/s1
InChIKey
YYSVJBQFZVALJK-PVDPUWTDSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.4786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.48588 282.5
[M+Na]+ 803.46782 280.9
[M-H]- 779.47132 282.4
[M+NH4]+ 798.51242 283.7
[M+K]+ 819.44176 274.9
[M+H-H2O]+ 763.47586 260.9
[M+HCOO]- 825.47680 284.2
[M+CH3COO]- 839.49245 301.5
[M+Na-2H]- 801.45327 311.4
[M]+ 780.47805 318.3
[M]- 780.47915 318.3
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.