CID 5483842

A 74273

Structural Information

Molecular Formula
C44H74N4O8
SMILES
CCCC[C@@H](C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCN2CCOCC2)O)O[C@@H](CC3=CC=CC=C3)C(=O)N4CCC(CC4)OCOC
InChI
InChI=1S/C44H74N4O8/c1-5-6-18-40(56-41(30-35-16-11-8-12-17-35)44(52)48-23-19-36(20-24-48)55-32-53-4)43(51)46-38(29-34-14-9-7-10-15-34)39(49)31-37(33(2)3)42(50)45-21-13-22-47-25-27-54-28-26-47/h8,11-12,16-17,33-34,36-41,49H,5-7,9-10,13-15,18-32H2,1-4H3,(H,45,50)(H,46,51)/t37?,38?,39?,40-,41-/m0/s1
InChIKey
NVMVSIUABPBQIL-UOKFUGOKSA-N
Compound name
6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

786.55066 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.55794 280.8
[M+Na]+ 809.53988 263.3
[M-H]- 785.54338 281.6
[M+NH4]+ 804.58448 266.6
[M+K]+ 825.51382 265.4
[M+H-H2O]+ 769.54792 267.2
[M+HCOO]- 831.54886 275.1
[M+CH3COO]- 845.56451 298.1
[M+Na-2H]- 807.52533 265.4
[M]+ 786.55011 274.6
[M]- 786.55121 274.6
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.