CID 20833123

Dtxsid50890251

Structural Information

Molecular Formula
C40H46N2O8S2
SMILES
CC(C)CC(CCC1=CC=CC=C1S(=O)(=O)O)NC2=C3C(=C(C=C2)NC(CCC4=CC=CC=C4S(=O)(=O)O)CC(C)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C40H46N2O8S2/c1-25(2)23-29(19-17-27-11-5-9-15-35(27)51(45,46)47)41-33-21-22-34(38-37(33)39(43)31-13-7-8-14-32(31)40(38)44)42-30(24-26(3)4)20-18-28-12-6-10-16-36(28)52(48,49)50/h5-16,21-22,25-26,29-30,41-42H,17-20,23-24H2,1-4H3,(H,45,46,47)(H,48,49,50)
InChIKey
LVPQJQDXSUNFHB-UHFFFAOYSA-N
Compound name
2-[5-methyl-3-[[4-[[5-methyl-1-(2-sulfophenyl)hexan-3-yl]amino]-9,10-dioxoanthracen-1-yl]amino]hexyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

746.26953 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.27681 264.6
[M+Na]+ 769.25875 261.2
[M-H]- 745.26225 268.0
[M+NH4]+ 764.30335 259.6
[M+K]+ 785.23269 257.8
[M+H-H2O]+ 729.26679 254.5
[M+HCOO]- 791.26773 262.8
[M+CH3COO]- 805.28338 287.7
[M+Na-2H]- 767.24420 266.7
[M]+ 746.26898 269.9
[M]- 746.27008 269.9
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.