CID 3047276

1-propanesulfonanilide, 3'-methoxy-4'-(4-(alpha-d-1-o-methyl-glucopyranosid-2-ylcarbamoyl)-9-acridinylamino)-, hydrochloride

Structural Information

Molecular Formula
C31H36N4O9S
SMILES
CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)N[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC)CO)O)O)OC
InChI
InChI=1S/C31H36N4O9S/c1-4-14-45(40,41)35-17-12-13-22(23(15-17)42-2)33-25-18-8-5-6-11-21(18)32-26-19(25)9-7-10-20(26)30(39)34-27-29(38)28(37)24(16-36)44-31(27)43-3/h5-13,15,24,27-29,31,35-38H,4,14,16H2,1-3H3,(H,32,33)(H,34,39)/t24-,27-,28-,29-,31+/m1/s1
InChIKey
FYRUNRNFVKAFKD-JQUYAQERSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.22758 243.5
[M+Na]+ 663.20952 245.1
[M-H]- 639.21302 249.0
[M+NH4]+ 658.25412 240.4
[M+K]+ 679.18346 243.8
[M+H-H2O]+ 623.21756 232.1
[M+HCOO]- 685.21850 249.9
[M+CH3COO]- 699.23415 272.0
[M+Na-2H]- 661.19497 247.6
[M]+ 640.21975 249.2
[M]- 640.22085 249.2
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.