CID 370680

Nsc644056

Structural Information

Molecular Formula
C33H34ClN7O6S2
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)CCOS(=O)(=O)C)Cl)C
InChI
InChI=1S/C33H34ClN7O6S2/c1-21-20-22(2)36-33(35-21)39-49(45,46)24-10-8-23(9-11-24)37-30-25-6-4-5-7-28(25)38-31-26(12-13-27(34)29(30)31)32(42)41-16-14-40(15-17-41)18-19-47-48(3,43)44/h4-13,20H,14-19H2,1-3H3,(H,37,38)(H,35,36,39)
InChIKey
KCRALIOHJGSGMW-UHFFFAOYSA-N
Compound name
2-[4-[1-chloro-9-[4-[(4,6-dimethylpyrimidin-2-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

723.17004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.17732 255.5
[M+Na]+ 746.15926 260.3
[M-H]- 722.16276 261.5
[M+NH4]+ 741.20386 248.5
[M+K]+ 762.13320 253.1
[M+H-H2O]+ 706.16730 243.9
[M+HCOO]- 768.16824 251.5
[M+CH3COO]- 782.18389 256.7
[M+Na-2H]- 744.14471 263.0
[M]+ 723.16949 262.0
[M]- 723.17059 262.0
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.