CID 51420

1-heptanesulfonanilide, 4'-(benzo(b)(1,8)naphthyridin-5-ylamino)-3'-methoxy-, hydrochloride

Structural Information

Molecular Formula
C26H30N4O3S
SMILES
CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC
InChI
InChI=1S/C26H30N4O3S/c1-3-4-5-6-9-17-34(31,32)30-19-14-15-23(24(18-19)33-2)28-25-20-11-7-8-13-22(20)29-26-21(25)12-10-16-27-26/h7-8,10-16,18,30H,3-6,9,17H2,1-2H3,(H,27,28,29)
InChIKey
PGCMLJLRSSQFMO-UHFFFAOYSA-N
Compound name
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]heptane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.20386 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.21114 214.8
[M+Na]+ 501.19308 221.6
[M-H]- 477.19658 219.7
[M+NH4]+ 496.23768 221.5
[M+K]+ 517.16702 214.0
[M+H-H2O]+ 461.20112 203.5
[M+HCOO]- 523.20206 229.2
[M+CH3COO]- 537.21771 241.5
[M+Na-2H]- 499.17853 221.8
[M]+ 478.20331 222.0
[M]- 478.20441 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.