CID 5480794

181869-06-7

Structural Information

Molecular Formula
C28H31NO3S
SMILES
CSC1=CC=CC=C1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C28H31NO3S/c1-33-26-14-8-6-12-21(26)16-23(30)17-22(15-19-9-3-2-4-10-19)28(32)29-27-24-13-7-5-11-20(24)18-25(27)31/h2-14,22-23,25,27,30-31H,15-18H2,1H3,(H,29,32)/t22-,23-,25-,27?/m1/s1
InChIKey
ZSYPGADQMCKYDM-WFUVGBLUSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylsulfanylphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.20245 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20973 212.2
[M+Na]+ 484.19167 214.1
[M-H]- 460.19517 218.8
[M+NH4]+ 479.23627 221.5
[M+K]+ 500.16561 207.6
[M+H-H2O]+ 444.19971 203.9
[M+HCOO]- 506.20065 223.0
[M+CH3COO]- 520.21630 231.9
[M+Na-2H]- 482.17712 207.9
[M]+ 461.20190 212.7
[M]- 461.20300 212.7
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.