CID 5007967

763125-70-8

Structural Information

Molecular Formula
C31H32N2O2S
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=CC=CC=C2NCCC(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C31H32N2O2S/c1-2-3-8-23-13-17-27(18-14-23)33-31(35)22-36-30-12-7-6-11-28(30)32-20-19-29(34)26-16-15-24-9-4-5-10-25(24)21-26/h4-7,9-18,21,32H,2-3,8,19-20,22H2,1H3,(H,33,35)
InChIKey
LMOFYAWYAGKLHS-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-[2-[(3-naphthalen-2-yl-3-oxopropyl)amino]phenyl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21844 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.22572 221.8
[M+Na]+ 519.20766 224.1
[M-H]- 495.21116 230.0
[M+NH4]+ 514.25226 228.5
[M+K]+ 535.18160 216.0
[M+H-H2O]+ 479.21570 210.4
[M+HCOO]- 541.21664 236.8
[M+CH3COO]- 555.23229 246.2
[M+Na-2H]- 517.19311 221.9
[M]+ 496.21789 224.5
[M]- 496.21899 224.5
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.