CID 370679

Nsc644055

Structural Information

Molecular Formula
C28H30ClN7O6S2
SMILES
CS(=O)(=O)OCCN1CCN(CC1)C(=O)C2=CC=C(C3=C(C4=CC=CC=C4N=C23)NC5=CC=C(C=C5)S(=O)(=O)N=C(N)N)Cl
InChI
InChI=1S/C28H30ClN7O6S2/c1-43(38,39)42-17-16-35-12-14-36(15-13-35)27(37)21-10-11-22(29)24-25(20-4-2-3-5-23(20)33-26(21)24)32-18-6-8-19(9-7-18)44(40,41)34-28(30)31/h2-11H,12-17H2,1H3,(H,32,33)(H4,30,31,34)
InChIKey
FZVCPDPLVXNUEJ-UHFFFAOYSA-N
Compound name
2-[4-[1-chloro-9-[4-(diaminomethylideneamino)sulfonylanilino]acridine-4-carbonyl]piperazin-1-yl]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.13873 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.14601 237.9
[M+Na]+ 682.12795 241.2
[M-H]- 658.13145 243.4
[M+NH4]+ 677.17255 235.7
[M+K]+ 698.10189 235.6
[M+H-H2O]+ 642.13599 228.8
[M+HCOO]- 704.13693 238.3
[M+CH3COO]- 718.15258 273.1
[M+Na-2H]- 680.11340 246.8
[M]+ 659.13818 242.2
[M]- 659.13928 242.2
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.