CID 464231

3-(phoeto)-2-pyridco-chey[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C38H49N3O7
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=C(C=CC=N2)OCCOC3=CC=CC=C3)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C38H49N3O7/c1-24(2)32(37(45)41-33-28-17-10-9-14-26(28)23-30(33)42)36(44)35(43)29(22-25-12-5-3-6-13-25)40-38(46)34-31(18-11-19-39-34)48-21-20-47-27-15-7-4-8-16-27/h4,7-11,14-19,24-25,29-30,32-33,35-36,42-44H,3,5-6,12-13,20-23H2,1-2H3,(H,40,46)(H,41,45)/t29-,30+,32+,33?,35+,36+/m0/s1
InChIKey
VVWOZKSDLNYDJU-LOSVMZLOSA-N
Compound name
N-[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-methylheptan-2-yl]-3-(2-phenoxyethoxy)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.35706 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.36434 248.2
[M+Na]+ 682.34628 239.2
[M-H]- 658.34978 252.6
[M+NH4]+ 677.39088 244.0
[M+K]+ 698.32022 238.3
[M+H-H2O]+ 642.35432 237.2
[M+HCOO]- 704.35526 252.2
[M+CH3COO]- 718.37091 271.5
[M+Na-2H]- 680.33173 238.8
[M]+ 659.35651 243.1
[M]- 659.35761 243.1
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.