CID 138395886

Dtxsid10890151

Structural Information

Molecular Formula
C38H24Cl2N2O10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NC4=C(C=CC=C4S(=O)(=O)O)OC5=CC=C(C=C5)Cl)NC6=C(C=CC=C6S(=O)(=O)O)OC7=CC=C(C=C7)Cl
InChI
InChI=1S/C38H24Cl2N2O10S2/c39-21-11-15-23(16-12-21)51-29-7-3-9-31(53(45,46)47)35(29)41-27-19-20-28(34-33(27)37(43)25-5-1-2-6-26(25)38(34)44)42-36-30(8-4-10-32(36)54(48,49)50)52-24-17-13-22(40)14-18-24/h1-20,41-42H,(H,45,46,47)(H,48,49,50)
InChIKey
KIJLEUAFKCLUPL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)-2-[[4-[2-(4-chlorophenoxy)-6-sulfoanilino]-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.02496 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.03224 261.0
[M+Na]+ 825.01418 265.3
[M-H]- 801.01768 273.0
[M+NH4]+ 820.05878 256.3
[M+K]+ 840.98812 263.6
[M+H-H2O]+ 785.02222 250.8
[M+HCOO]- 847.02316 258.7
[M+CH3COO]- 861.03881 263.3
[M+Na-2H]- 822.99963 270.1
[M]+ 802.02441 271.8
[M]- 802.02551 271.8
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.