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

literature stripe

Patent stripe

patents stripe