CID 20846676

Dtxsid30890113

Structural Information

Molecular Formula
C40H42N2O9S2
SMILES
C1CCC(C(C1)CC2=CC=CC=C2S(=O)(=O)O)NC3=C4C(=C(C=C3)NC5CCCCC5CC6=CC=CC=C6S(=O)(=O)O)C(=O)C7=C(C4=O)C=CC=C7O
InChI
InChI=1S/C40H42N2O9S2/c43-33-17-9-14-28-36(33)40(45)38-32(42-30-16-6-2-11-25(30)23-27-13-4-8-19-35(27)53(49,50)51)21-20-31(37(38)39(28)44)41-29-15-5-1-10-24(29)22-26-12-3-7-18-34(26)52(46,47)48/h3-4,7-9,12-14,17-21,24-25,29-30,41-43H,1-2,5-6,10-11,15-16,22-23H2,(H,46,47,48)(H,49,50,51)
InChIKey
FRQAMXXKAWVBJN-UHFFFAOYSA-N
Compound name
2-[[2-[[5-hydroxy-9,10-dioxo-4-[[2-[(2-sulfophenyl)methyl]cyclohexyl]amino]anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

758.23315 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.24043 255.2
[M+Na]+ 781.22237 251.9
[M-H]- 757.22587 262.0
[M+NH4]+ 776.26697 248.7
[M+K]+ 797.19631 248.4
[M+H-H2O]+ 741.23041 244.2
[M+HCOO]- 803.23135 250.9
[M+CH3COO]- 817.24700 285.6
[M+Na-2H]- 779.20782 260.3
[M]+ 758.23260 251.5
[M]- 758.23370 251.5
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

No patent data available for this compound.