CID 464229

3-(meoetoetoeto)-2-pyridco-cha.psi.[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C37H55N3O9
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=C(C=CC=N2)OCCOCCOCCOC)O)O)C(=O)NC3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C37H55N3O9/c1-24(2)31(36(44)40-32-27-13-8-7-12-26(27)23-29(32)41)35(43)34(42)28(22-25-10-5-4-6-11-25)39-37(45)33-30(14-9-15-38-33)49-21-20-48-19-18-47-17-16-46-3/h7-9,12-15,24-25,28-29,31-32,34-35,41-43H,4-6,10-11,16-23H2,1-3H3,(H,39,45)(H,40,44)/t28-,29+,31+,32?,34+,35+/m0/s1
InChIKey
OVNAAUZSLUGGDD-HDJUAYEHSA-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-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.39386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.40114 256.1
[M+Na]+ 708.38308 246.0
[M-H]- 684.38658 257.1
[M+NH4]+ 703.42768 251.4
[M+K]+ 724.35702 247.3
[M+H-H2O]+ 668.39112 245.7
[M+HCOO]- 730.39206 259.7
[M+CH3COO]- 744.40771 276.5
[M+Na-2H]- 706.36853 245.6
[M]+ 685.39331 256.0
[M]- 685.39441 256.0
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.