CID 499780

N-(4'-oxospiro[2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1h-anthracene-10,2'-thiazolidine]-3'-yl)pyridine-4-carboxamide

Structural Information

Molecular Formula
C22H29N3O2S
SMILES
C1CCC2C(C1)CC3CCCCC3C24N(C(=O)CS4)NC(=O)C5=CC=NC=C5
InChI
InChI=1S/C22H29N3O2S/c26-20-14-28-22(25(20)24-21(27)15-9-11-23-12-10-15)18-7-3-1-5-16(18)13-17-6-2-4-8-19(17)22/h9-12,16-19H,1-8,13-14H2,(H,24,27)
InChIKey
FVKNWLLNIHKNEK-UHFFFAOYSA-N
Compound name
N-(4-oxospiro[1,3-thiazolidine-2,10'-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-anthracene]-3-yl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.19806 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20534 192.2
[M+Na]+ 422.18728 194.0
[M-H]- 398.19078 196.7
[M+NH4]+ 417.23188 205.7
[M+K]+ 438.16122 188.4
[M+H-H2O]+ 382.19532 182.6
[M+HCOO]- 444.19626 195.9
[M+CH3COO]- 458.21191 198.0
[M+Na-2H]- 420.17273 190.4
[M]+ 399.19751 183.2
[M]- 399.19861 183.2
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.