CID 78627

4913-28-4

Structural Information

Molecular Formula
C27H19N3O9S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H19N3O9S2/c28-24-21(41(37,38)39)13-19(22-23(24)26(32)17-9-5-4-8-16(17)25(22)31)29-15-10-11-18(20(12-15)40(34,35)36)30-27(33)14-6-2-1-3-7-14/h1-13,29H,28H2,(H,30,33)(H,34,35,36)(H,37,38,39)
InChIKey
HODHVRBGWTXEDM-UHFFFAOYSA-N
Compound name
1-amino-4-(4-benzamido-3-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.0563 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.06358 226.4
[M+Na]+ 616.04552 230.3
[M-H]- 592.04902 232.4
[M+NH4]+ 611.09012 227.6
[M+K]+ 632.01946 226.1
[M+H-H2O]+ 576.05356 217.4
[M+HCOO]- 638.05450 232.4
[M+CH3COO]- 652.07015 258.7
[M+Na-2H]- 614.03097 235.4
[M]+ 593.05575 229.3
[M]- 593.05685 229.3
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.