CID 5477876

Nsc364365

Structural Information

Molecular Formula
C22H16N2O10S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)/C=C/S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H16N2O10S3/c23-20-17(37(32,33)34)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)35(27,28)8-9-36(29,30)31/h1-11,24H,23H2,(H,29,30,31)(H,32,33,34)/b9-8+
InChIKey
MFAKEALTBQSBRB-CMDGGOBGSA-N
Compound name
1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

563.9967 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.00398 221.0
[M+Na]+ 586.98592 225.0
[M-H]- 562.98942 222.1
[M+NH4]+ 582.03052 223.4
[M+K]+ 602.95986 218.3
[M+H-H2O]+ 546.99396 213.9
[M+HCOO]- 608.99490 221.0
[M+CH3COO]- 623.01055 245.3
[M+Na-2H]- 584.97137 232.9
[M]+ 563.99615 224.0
[M]- 563.99725 224.0
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.