CID 464359

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

Structural Information

Molecular Formula
C35H51N3O8
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=C(C=CC=N2)OCCOCCOC)O)O)C(=O)NC3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C35H51N3O8/c1-22(2)29(34(42)38-30-25-13-8-7-12-24(25)21-27(30)39)33(41)32(40)26(20-23-10-5-4-6-11-23)37-35(43)31-28(14-9-15-36-31)46-19-18-45-17-16-44-3/h7-9,12-15,22-23,26-27,29-30,32-33,39-41H,4-6,10-11,16-21H2,1-3H3,(H,37,43)(H,38,42)/t26-,27+,29+,30?,32+,33+/m0/s1
InChIKey
ZXPXIAMIVLAUJR-OPRIYQMESA-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-(2-methoxyethoxy)ethoxy]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.3676 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.37488 247.6
[M+Na]+ 664.35682 238.9
[M-H]- 640.36032 249.0
[M+NH4]+ 659.40142 244.9
[M+K]+ 680.33076 239.3
[M+H-H2O]+ 624.36486 237.6
[M+HCOO]- 686.36580 251.8
[M+CH3COO]- 700.38145 269.1
[M+Na-2H]- 662.34227 237.4
[M]+ 641.36705 245.6
[M]- 641.36815 245.6
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.