CID 370672

Nsc644048

Structural Information

Molecular Formula
C31H32N6O7S2
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)N6CCN(CC6)CCOS(=O)(=O)C
InChI
InChI=1S/C31H32N6O7S2/c1-21-20-28(34-44-21)35-46(41,42)23-12-10-22(11-13-23)32-29-24-6-3-4-9-27(24)33-30-25(29)7-5-8-26(30)31(38)37-16-14-36(15-17-37)18-19-43-45(2,39)40/h3-13,20H,14-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKey
YGTNOSPAAUJZRC-UHFFFAOYSA-N
Compound name
2-[4-[9-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]acridine-4-carbonyl]piperazin-1-yl]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.17737 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.18465 245.7
[M+Na]+ 687.16659 250.2
[M-H]- 663.17009 254.4
[M+NH4]+ 682.21119 241.8
[M+K]+ 703.14053 245.9
[M+H-H2O]+ 647.17463 236.2
[M+HCOO]- 709.17557 248.8
[M+CH3COO]- 723.19122 248.9
[M+Na-2H]- 685.15204 252.4
[M]+ 664.17682 251.5
[M]- 664.17792 251.5
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.