CID 370674

Nsc644050

Structural Information

Molecular Formula
C33H35N7O6S2
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)C
InChI
InChI=1S/C33H35N7O6S2/c1-22-21-23(2)35-33(34-22)38-48(44,45)25-13-11-24(12-14-25)36-30-26-7-4-5-10-29(26)37-31-27(30)8-6-9-28(31)32(41)40-17-15-39(16-18-40)19-20-46-47(3,42)43/h4-14,21H,15-20H2,1-3H3,(H,36,37)(H,34,35,38)
InChIKey
BEMBRZQVNUDQQC-UHFFFAOYSA-N
Compound name
2-[4-[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

689.20905 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.21633 252.3
[M+Na]+ 712.19827 256.1
[M-H]- 688.20177 257.7
[M+NH4]+ 707.24287 245.3
[M+K]+ 728.17221 248.7
[M+H-H2O]+ 672.20631 240.1
[M+HCOO]- 734.20725 252.4
[M+CH3COO]- 748.22290 253.4
[M+Na-2H]- 710.18372 260.4
[M]+ 689.20850 255.9
[M]- 689.20960 255.9
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.