CID 54686219

Nsc647408

Structural Information

Molecular Formula
C32H36N4O6S
SMILES
C/C(=N\NC(=O)C1=CC=CC=C1S(=O)(=O)N)/C(CN2CCCCC2)C(C3=CC=CC=C3)C4=C(C5C=CC=CC5OC4=O)O
InChI
InChI=1S/C32H36N4O6S/c1-21(34-35-31(38)24-15-7-9-17-27(24)43(33,40)41)25(20-36-18-10-3-11-19-36)28(22-12-4-2-5-13-22)29-30(37)23-14-6-8-16-26(23)42-32(29)39/h2,4-9,12-17,23,25-26,28,37H,3,10-11,18-20H2,1H3,(H,35,38)(H2,33,40,41)/b34-21+
InChIKey
GZKMHKXVFXWWJD-KEIPNQJHSA-N
Compound name
N-[(E)-[4-(4-hydroxy-2-oxo-4a,8a-dihydrochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]-2-sulfamoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.23553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24281 235.1
[M+Na]+ 627.22475 232.3
[M-H]- 603.22825 243.6
[M+NH4]+ 622.26935 232.6
[M+K]+ 643.19869 230.0
[M+H-H2O]+ 587.23279 223.5
[M+HCOO]- 649.23373 240.0
[M+CH3COO]- 663.24938 265.9
[M+Na-2H]- 625.21020 234.7
[M]+ 604.23498 230.8
[M]- 604.23608 230.8
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.