CID 175214

Einecs 276-932-9

Structural Information

Molecular Formula
C40H42Cl2N4O6S2
SMILES
C1CCC(CC1)CNS(=O)(=O)C2=CC=CC=C2NC3=C4C(=C(C=C3)NC5=CC=CC=C5S(=O)(=O)NCC6CCCCC6)C(=O)C7=CC(=C(C=C7C4=O)Cl)Cl
InChI
InChI=1S/C40H42Cl2N4O6S2/c41-29-21-27-28(22-30(29)42)40(48)38-34(46-32-16-8-10-18-36(32)54(51,52)44-24-26-13-5-2-6-14-26)20-19-33(37(38)39(27)47)45-31-15-7-9-17-35(31)53(49,50)43-23-25-11-3-1-4-12-25/h7-10,15-22,25-26,43-46H,1-6,11-14,23-24H2
InChIKey
KRXCLIRTISUUKT-UHFFFAOYSA-N
Compound name
N-(cyclohexylmethyl)-2-[[6,7-dichloro-4-[2-(cyclohexylmethylsulfamoyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

808.19226 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.19954 260.9
[M+Na]+ 831.18148 259.7
[M-H]- 807.18498 271.0
[M+NH4]+ 826.22608 256.5
[M+K]+ 847.15542 254.8
[M+H-H2O]+ 791.18952 251.2
[M+HCOO]- 853.19046 254.7
[M+CH3COO]- 867.20611 260.6
[M+Na-2H]- 829.16693 267.2
[M]+ 808.19171 261.8
[M]- 808.19281 261.8
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.