CID 493397

Chembl345449

Structural Information

Molecular Formula
C26H27NO3S
SMILES
C1C(CC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC4=CC=CC=C43)C(=O)OCCCS
InChI
InChI=1S/C26H27NO3S/c28-25(22-15-19-8-1-2-9-20(19)16-22)27-24(26(29)30-13-6-14-31)17-21-11-5-10-18-7-3-4-12-23(18)21/h1-5,7-12,22,24,31H,6,13-17H2,(H,27,28)/t24-/m1/s1
InChIKey
ARBOPWPZIKDYTB-XMMPIXPASA-N
Compound name
3-sulfanylpropyl (2R)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-3-naphthalen-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

433.17117 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17845 205.8
[M+Na]+ 456.16039 209.0
[M-H]- 432.16389 212.7
[M+NH4]+ 451.20499 218.7
[M+K]+ 472.13433 203.6
[M+H-H2O]+ 416.16843 197.7
[M+HCOO]- 478.16937 218.8
[M+CH3COO]- 492.18502 229.7
[M+Na-2H]- 454.14584 204.3
[M]+ 433.17062 209.3
[M]- 433.17172 209.3
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.