CID 5481616

(2r,4s,5r)-2-benzyl-5-(cyclohexylmethyl)-4,7-dihydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]heptanamide

Structural Information

Molecular Formula
C30H41NO4
SMILES
C1CCC(CC1)C[C@H](CCO)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C30H41NO4/c32-16-15-24(17-21-9-3-1-4-10-21)27(33)20-25(18-22-11-5-2-6-12-22)30(35)31-29-26-14-8-7-13-23(26)19-28(29)34/h2,5-8,11-14,21,24-25,27-29,32-34H,1,3-4,9-10,15-20H2,(H,31,35)/t24-,25+,27-,28+,29-/m0/s1
InChIKey
KTPIDVZPQJSYLK-YRSNSFNISA-N
Compound name
(2R,4S,5R)-2-benzyl-5-(cyclohexylmethyl)-4,7-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.30356 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.31084 218.5
[M+Na]+ 502.29278 214.2
[M-H]- 478.29628 221.7
[M+NH4]+ 497.33738 224.7
[M+K]+ 518.26672 209.0
[M+H-H2O]+ 462.30082 209.5
[M+HCOO]- 524.30176 226.7
[M+CH3COO]- 538.31741 235.2
[M+Na-2H]- 500.27823 210.9
[M]+ 479.30301 211.2
[M]- 479.30411 211.2
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.