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

69
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 272.9
[M+Na]+ 819.32202 270.7
[M-H]- 795.32552 282.9
[M+NH4]+ 814.36662 267.1
[M+K]+ 835.29596 266.3
[M+H-H2O]+ 779.33006 260.2
[M+HCOO]- 841.33100 272.1
[M+CH3COO]- 855.34665 307.8
[M+Na-2H]- 817.30747 275.4
[M]+ 796.33225 270.8
[M]- 796.33335 270.8
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

patents stripe