CID 90157

23552-74-1

Structural Information

Molecular Formula
C44H52N4O6S2
SMILES
CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)NC5CCCCC5)C)C(=O)C6=CC=CC=C6C3=O)C)S(=O)(=O)NC7CCCCC7)C
InChI
InChI=1S/C44H52N4O6S2/c1-25-23-27(3)43(55(51,52)47-31-15-9-7-10-16-31)29(5)39(25)45-35-21-22-36(38-37(35)41(49)33-19-13-14-20-34(33)42(38)50)46-40-26(2)24-28(4)44(30(40)6)56(53,54)48-32-17-11-8-12-18-32/h13-14,19-24,31-32,45-48H,7-12,15-18H2,1-6H3
InChIKey
AYYCRXDSCYPSRP-UHFFFAOYSA-N
Compound name
N-cyclohexyl-3-[[4-[3-(cyclohexylsulfamoyl)-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

796.3328 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.34008 273.7
[M+Na]+ 819.32202 283.1
[M+NH4]+ 814.36662 277.2
[M+K]+ 835.29596 278.9
[M-H]- 795.32552 283.2
[M+Na-2H]- 817.30747 297.0
[M]+ 796.33225 278.5
[M]- 796.33335 278.5
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

patents stripe