CID 11979821

Einecs 301-584-2

Structural Information

Molecular Formula
C40H42N2O9S2
SMILES
C1CCC(C(C1)COS(=O)(=O)C2=CC=CC=C2)NC3=C4C(=C(C=C3)NC5CCCCC5COS(=O)(=O)C6=CC=CC=C6)C(=O)C7=C(C4=O)C=CC=C7O
InChI
InChI=1S/C40H42N2O9S2/c43-35-21-11-18-30-36(35)40(45)38-34(42-32-20-10-8-13-27(32)25-51-53(48,49)29-16-5-2-6-17-29)23-22-33(37(38)39(30)44)41-31-19-9-7-12-26(31)24-50-52(46,47)28-14-3-1-4-15-28/h1-6,11,14-18,21-23,26-27,31-32,41-43H,7-10,12-13,19-20,24-25H2
InChIKey
OGIQQDUDIXBLEM-UHFFFAOYSA-N
Compound name
[2-[[4-[[2-(benzenesulfonyloxymethyl)cyclohexyl]amino]-5-hydroxy-9,10-dioxoanthracen-1-yl]amino]cyclohexyl]methyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.23315 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.24043 256.8
[M+Na]+ 781.22237 253.2
[M-H]- 757.22587 265.5
[M+NH4]+ 776.26697 251.1
[M+K]+ 797.19631 250.1
[M+H-H2O]+ 741.23041 244.5
[M+HCOO]- 803.23135 255.4
[M+CH3COO]- 817.24700 285.3
[M+Na-2H]- 779.20782 262.8
[M]+ 758.23260 254.8
[M]- 758.23370 254.8
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.