CID 5480790

181869-01-2

Structural Information

Molecular Formula
C29H33NO5
SMILES
COC1=CC(=C(C=C1)C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)O)OC
InChI
InChI=1S/C29H33NO5/c1-34-24-13-12-21(27(18-24)35-2)15-23(31)16-22(14-19-8-4-3-5-9-19)29(33)30-28-25-11-7-6-10-20(25)17-26(28)32/h3-13,18,22-23,26,28,31-32H,14-17H2,1-2H3,(H,30,33)/t22-,23-,26-,28?/m1/s1
InChIKey
FMBNUGXKRDKOQN-RXTRGRSESA-N
Compound name
(2R,4S)-2-benzyl-5-(2,4-dimethoxyphenyl)-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.23587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.24315 216.7
[M+Na]+ 498.22509 218.1
[M-H]- 474.22859 223.6
[M+NH4]+ 493.26969 224.6
[M+K]+ 514.19903 213.7
[M+H-H2O]+ 458.23313 207.2
[M+HCOO]- 520.23407 232.1
[M+CH3COO]- 534.24972 237.1
[M+Na-2H]- 496.21054 212.6
[M]+ 475.23532 217.9
[M]- 475.23642 217.9
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.