CID 464361

2-(phoeto)phco-cha.psi.[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C39H50N2O7
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=CC=CC=C2OCCOC3=CC=CC=C3)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C39H50N2O7/c1-25(2)34(39(46)41-35-29-18-10-9-15-27(29)24-32(35)42)37(44)36(43)31(23-26-13-5-3-6-14-26)40-38(45)30-19-11-12-20-33(30)48-22-21-47-28-16-7-4-8-17-28/h4,7-12,15-20,25-26,31-32,34-37,42-44H,3,5-6,13-14,21-24H2,1-2H3,(H,40,45)(H,41,46)/t31-,32+,34+,35?,36+,37+/m0/s1
InChIKey
CCKCRQYKVQAXMO-NEMBPLRGSA-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]-2-(2-phenoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.3618 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.36908 250.9
[M+Na]+ 681.35102 241.6
[M-H]- 657.35452 256.2
[M+NH4]+ 676.39562 248.1
[M+K]+ 697.32496 240.7
[M+H-H2O]+ 641.35906 240.6
[M+HCOO]- 703.36000 255.8
[M+CH3COO]- 717.37565 271.7
[M+Na-2H]- 679.33647 240.4
[M]+ 658.36125 245.6
[M]- 658.36235 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.