CID 5481612

(2r,4s,5r)-2-benzyl-5-(cyclohexylmethyl)-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-9,9-dimethyl-7-oxo-decanamide

Structural Information

Molecular Formula
C35H49NO4
SMILES
CC(C)(C)CC(=O)C[C@@H](CC1CCCCC1)[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/C35H49NO4/c1-35(2,3)23-29(37)20-27(18-24-12-6-4-7-13-24)31(38)22-28(19-25-14-8-5-9-15-25)34(40)36-33-30-17-11-10-16-26(30)21-32(33)39/h5,8-11,14-17,24,27-28,31-33,38-39H,4,6-7,12-13,18-23H2,1-3H3,(H,36,40)/t27-,28-,31+,32-,33+/m1/s1
InChIKey
XFWNOORKTWOOMV-IKZLHFIJSA-N
Compound name
(2R,4S,5R)-2-benzyl-5-(cyclohexylmethyl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-9,9-dimethyl-7-oxodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.36615 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.37343 238.0
[M+Na]+ 570.35537 232.2
[M-H]- 546.35887 241.9
[M+NH4]+ 565.39997 242.0
[M+K]+ 586.32931 227.8
[M+H-H2O]+ 530.36341 229.1
[M+HCOO]- 592.36435 243.5
[M+CH3COO]- 606.38000 251.7
[M+Na-2H]- 568.34082 228.6
[M]+ 547.36560 232.3
[M]- 547.36670 232.3
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.