CID 44145469

75150-15-1

Structural Information

Molecular Formula
C23H20N2O11S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=CC(=C4)CS(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C23H20N2O11S3/c24-21-18(38(30,31)32)11-17(19-20(21)23(27)16-7-2-1-6-15(16)22(19)26)25-14-5-3-4-13(10-14)12-37(28,29)9-8-36-39(33,34)35/h1-7,10-11,25H,8-9,12,24H2,(H,30,31,32)(H,33,34,35)
InChIKey
LZSGUBCOJNOHJS-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonylmethyl)anilino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.02295 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.03023 225.7
[M+Na]+ 619.01217 228.1
[M-H]- 595.01567 226.4
[M+NH4]+ 614.05677 226.6
[M+K]+ 634.98611 223.0
[M+H-H2O]+ 579.02021 218.2
[M+HCOO]- 641.02115 225.5
[M+CH3COO]- 655.03680 251.4
[M+Na-2H]- 616.99762 238.4
[M]+ 596.02240 230.9
[M]- 596.02350 230.9
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.