CID 464230

Phoetoetco-chey[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C35H50N2O7
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)CCOCCOC2=CC=CC=C2)O)O)C(=O)NC3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C35H50N2O7/c1-23(2)31(35(42)37-32-27-16-10-9-13-25(27)22-29(32)38)34(41)33(40)28(21-24-11-5-3-6-12-24)36-30(39)17-18-43-19-20-44-26-14-7-4-8-15-26/h4,7-10,13-16,23-24,28-29,31-34,38,40-41H,3,5-6,11-12,17-22H2,1-2H3,(H,36,39)(H,37,42)/t28-,29+,31+,32?,33+,34+/m0/s1
InChIKey
BKLGBEMEBMGTIC-SEUDPREGSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[3-(2-phenoxyethoxy)propanoylamino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3618 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.36908 244.1
[M+Na]+ 633.35102 235.1
[M-H]- 609.35452 246.3
[M+NH4]+ 628.39562 243.8
[M+K]+ 649.32496 234.2
[M+H-H2O]+ 593.35906 234.8
[M+HCOO]- 655.36000 249.3
[M+CH3COO]- 669.37565 262.9
[M+Na-2H]- 631.33647 233.4
[M]+ 610.36125 239.7
[M]- 610.36235 239.7
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.