CID 54699193

Nsc647410

Structural Information

Molecular Formula
C31H33N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\CCN2CCCC2)/CC(C3=CC=CC=C3)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C31H33N3O5S/c1-22-13-15-25(16-14-22)40(37,38)33-32-24(17-20-34-18-7-8-19-34)21-27(23-9-3-2-4-10-23)29-30(35)26-11-5-6-12-28(26)39-31(29)36/h2-6,9-16,27,33,35H,7-8,17-21H2,1H3/b32-24+
InChIKey
LDXLXWLEUWPCGQ-FEZSWGLMSA-N
Compound name
N-[(Z)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.2141 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22138 232.3
[M+Na]+ 582.20332 234.8
[M-H]- 558.20682 243.9
[M+NH4]+ 577.24792 235.2
[M+K]+ 598.17726 230.3
[M+H-H2O]+ 542.21136 221.8
[M+HCOO]- 604.21230 244.1
[M+CH3COO]- 618.22795 253.2
[M+Na-2H]- 580.18877 232.4
[M]+ 559.21355 234.6
[M]- 559.21465 234.6
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.