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 224.0
[M+Na]+ 616.04552 233.4
[M+NH4]+ 611.09012 226.3
[M+K]+ 632.01946 227.3
[M-H]- 592.04902 227.2
[M+Na-2H]- 614.03097 230.3
[M]+ 593.05575 226.8
[M]- 593.05685 226.8
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.