CID 370677

Nsc644053

Structural Information

Molecular Formula
C32H32ClN7O4S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C(=CC=C(C4=NC5=CC=CC=C53)C(=O)N6CCN(CC6)CCO)Cl)C
InChI
InChI=1S/C32H32ClN7O4S/c1-20-19-21(2)35-32(34-20)38-45(43,44)23-9-7-22(8-10-23)36-29-24-5-3-4-6-27(24)37-30-25(11-12-26(33)28(29)30)31(42)40-15-13-39(14-16-40)17-18-41/h3-12,19,41H,13-18H2,1-2H3,(H,36,37)(H,34,35,38)
InChIKey
RHAHACUXSCTWKK-UHFFFAOYSA-N
Compound name
4-[[1-chloro-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]acridin-9-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.1925 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.19978 246.3
[M+Na]+ 668.18172 252.3
[M-H]- 644.18522 252.0
[M+NH4]+ 663.22632 241.6
[M+K]+ 684.15566 243.4
[M+H-H2O]+ 628.18976 232.9
[M+HCOO]- 690.19070 246.3
[M+CH3COO]- 704.20635 248.6
[M+Na-2H]- 666.16717 250.3
[M]+ 645.19195 249.7
[M]- 645.19305 249.7
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.