CID 173384

Benzenesulfonic acid, (((2-chloroacetyl)amino)methyl)((2-((4-(cyclohexylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino)cyclohexyl)methyl)-, potassium salt (1:1)

Structural Information

Molecular Formula
C36H40ClN3O6S
SMILES
C1CCC(CC1)NC2=C3C(=C(C=C2)NC4CCCCC4CC5=C(C=CC=C5S(=O)(=O)O)CNC(=O)CCl)C(=O)C6=CC=CC=C6C3=O
InChI
InChI=1S/C36H40ClN3O6S/c37-20-32(41)38-21-23-10-8-16-31(47(44,45)46)27(23)19-22-9-4-7-15-28(22)40-30-18-17-29(39-24-11-2-1-3-12-24)33-34(30)36(43)26-14-6-5-13-25(26)35(33)42/h5-6,8,10,13-14,16-18,22,24,28,39-40H,1-4,7,9,11-12,15,19-21H2,(H,38,41)(H,44,45,46)
InChIKey
PDMOLVLQICXTPQ-UHFFFAOYSA-N
Compound name
3-[[(2-chloroacetyl)amino]methyl]-2-[[2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.2326 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.23988 247.8
[M+Na]+ 700.22182 246.4
[M-H]- 676.22532 256.1
[M+NH4]+ 695.26642 247.2
[M+K]+ 716.19576 240.9
[M+H-H2O]+ 660.22986 237.2
[M+HCOO]- 722.23080 247.8
[M+CH3COO]- 736.24645 277.8
[M+Na-2H]- 698.20727 247.6
[M]+ 677.23205 245.4
[M]- 677.23315 245.4
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.