CID 5481615

(2r,4s,5r)-5-(cyclohexylmethyl)-n'-cyclopentyl-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-2-[(4-hydroxyphenyl)methyl]heptanediamide

Structural Information

Molecular Formula
C35H48N2O5
SMILES
C1CCC(CC1)C[C@H](CC(=O)NC2CCCC2)[C@H](C[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H48N2O5/c38-29-16-14-24(15-17-29)19-27(35(42)37-34-30-13-7-4-10-25(30)20-32(34)40)21-31(39)26(18-23-8-2-1-3-9-23)22-33(41)36-28-11-5-6-12-28/h4,7,10,13-17,23,26-28,31-32,34,38-40H,1-3,5-6,8-9,11-12,18-22H2,(H,36,41)(H,37,42)/t26-,27-,31+,32-,34+/m1/s1
InChIKey
CDTDFODEJSJPTO-FUAHKIKZSA-N
Compound name
(2R,4S,5R)-5-(cyclohexylmethyl)-N'-cyclopentyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4-hydroxyphenyl)methyl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3563 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.36358 235.5
[M+Na]+ 599.34552 227.4
[M-H]- 575.34902 241.4
[M+NH4]+ 594.39012 238.6
[M+K]+ 615.31946 223.6
[M+H-H2O]+ 559.35356 227.0
[M+HCOO]- 621.35450 241.6
[M+CH3COO]- 635.37015 255.0
[M+Na-2H]- 597.33097 223.7
[M]+ 576.35575 225.5
[M]- 576.35685 225.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.