CID 3023009

93941-99-2

Structural Information

Molecular Formula
C30H26N2O9S
SMILES
C1=CC=C(C=C1)OCCOC2=C(C3=C(C(=C2OCCOC4=CC=CC=C4)N)C(=O)C5=C(C3=O)C=CC=C5S(=O)(=O)O)N
InChI
InChI=1S/C30H26N2O9S/c31-25-23-24(28(34)22-20(27(23)33)12-7-13-21(22)42(35,36)37)26(32)30(41-17-15-39-19-10-5-2-6-11-19)29(25)40-16-14-38-18-8-3-1-4-9-18/h1-13H,14-17,31-32H2,(H,35,36,37)
InChIKey
YUTSNTYEOVRNGJ-UHFFFAOYSA-N
Compound name
5,8-diamino-9,10-dioxo-6,7-bis(2-phenoxyethoxy)anthracene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.1359 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.14318 234.5
[M+Na]+ 613.12512 239.0
[M-H]- 589.12862 242.5
[M+NH4]+ 608.16972 236.8
[M+K]+ 629.09906 235.9
[M+H-H2O]+ 573.13316 222.8
[M+HCOO]- 635.13410 246.4
[M+CH3COO]- 649.14975 260.2
[M+Na-2H]- 611.11057 238.0
[M]+ 590.13535 241.6
[M]- 590.13645 241.6
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.