CID 2306034

172984-47-3

Structural Information

Molecular Formula
C28H30N2O3S
SMILES
CCOC(=O)CSC1=NC2=C(C(=O)N1CC3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C28H30N2O3S/c1-2-33-23(31)19-34-27-29-25-22-14-8-7-13-21(22)17-28(15-9-4-10-16-28)24(25)26(32)30(27)18-20-11-5-3-6-12-20/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3
InChIKey
FCJSVIDDHBXSTR-UHFFFAOYSA-N
Compound name
ethyl 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.19772 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20500 214.5
[M+Na]+ 497.18694 219.7
[M-H]- 473.19044 220.0
[M+NH4]+ 492.23154 223.4
[M+K]+ 513.16088 212.5
[M+H-H2O]+ 457.19498 202.0
[M+HCOO]- 519.19592 221.2
[M+CH3COO]- 533.21157 220.3
[M+Na-2H]- 495.17239 215.9
[M]+ 474.19717 215.0
[M]- 474.19827 215.0
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.