CID 51418

4'-(benzo(b)(1,8)naphthyridin-5-ylamino)-3'-methoxy-1-hexanesulfonanilide hcl hemihydrate

Structural Information

Molecular Formula
C25H28N4O3S
SMILES
CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=NC3=NC4=CC=CC=C42)OC
InChI
InChI=1S/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)
InChIKey
LKJFVFWEWADOET-UHFFFAOYSA-N
Compound name
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]hexane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.1882 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.19548 210.7
[M+Na]+ 487.17742 218.0
[M-H]- 463.18092 215.8
[M+NH4]+ 482.22202 218.0
[M+K]+ 503.15136 210.6
[M+H-H2O]+ 447.18546 199.6
[M+HCOO]- 509.18640 225.5
[M+CH3COO]- 523.20205 238.7
[M+Na-2H]- 485.16287 218.2
[M]+ 464.18765 217.6
[M]- 464.18875 217.6
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.