CID 465711

L-idonamide, 6-cyclohexyl-2,5,6-trideoxy-n-[1-[[[5-(hexahydro-2-oxo-1h-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]methyl]-2-methylbutyl]-2-(1-methylethyl)-5-[[2-(2-phenoxyethoxy)benzoyl]amino]-, [3as-[3a.alpha.,-4.beta.(1r*,2r*),6a.alpha.]]-

Structural Information

Molecular Formula
C46H69N5O8S
SMILES
CCC(C)[C@@H](CNC(=O)CCCCC1C2[C@H](CS1)NC(=O)N2)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=CC=CC=C4OCCOC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C46H69N5O8S/c1-5-30(4)35(27-47-39(52)23-15-14-22-38-41-36(28-60-38)50-46(57)51-41)49-45(56)40(29(2)3)43(54)42(53)34(26-31-16-8-6-9-17-31)48-44(55)33-20-12-13-21-37(33)59-25-24-58-32-18-10-7-11-19-32/h7,10-13,18-21,29-31,34-36,38,40-43,53-54H,5-6,8-9,14-17,22-28H2,1-4H3,(H,47,52)(H,48,55)(H,49,56)(H2,50,51,57)/t30?,34-,35+,36-,38?,40+,41?,42+,43+/m0/s1
InChIKey
MAZVDNZUAKBGCS-FGXFIUIYSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylpentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(2-phenoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.4867 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.49398 280.4
[M+Na]+ 874.47592 284.6
[M-H]- 850.47942 282.4
[M+NH4]+ 869.52052 283.8
[M+K]+ 890.44986 281.7
[M+H-H2O]+ 834.48396 257.6
[M+HCOO]- 896.48490 284.1
[M+CH3COO]- 910.50055 304.2
[M+Na-2H]- 872.46137 300.6
[M]+ 851.48615 316.3
[M]- 851.48725 316.3
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.