CID 5480795

181869-07-8

Structural Information

Molecular Formula
C28H31NO5S
SMILES
CS(=O)(=O)C1=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/C28H31NO5S/c1-35(33,34)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
XLOFLQYWPGWPCJ-WFUVGBLUSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylsulfonylphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.1923 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.19958 217.7
[M+Na]+ 516.18152 219.7
[M-H]- 492.18502 224.5
[M+NH4]+ 511.22612 225.4
[M+K]+ 532.15546 214.4
[M+H-H2O]+ 476.18956 209.9
[M+HCOO]- 538.19050 227.6
[M+CH3COO]- 552.20615 235.6
[M+Na-2H]- 514.16697 215.4
[M]+ 493.19175 219.2
[M]- 493.19285 219.2
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.