CID 3085749

72187-35-0

Structural Information

Molecular Formula
C26H17Cl2N5O9S2
SMILES
CC1=C(C=C(C=C1NC(=O)C2=CC(=NN=C2Cl)Cl)S(=O)(=O)O)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C26H17Cl2N5O9S2/c1-10-15(6-11(43(37,38)39)7-16(10)31-26(36)14-8-19(27)32-33-25(14)28)30-17-9-18(44(40,41)42)22(29)21-20(17)23(34)12-4-2-3-5-13(12)24(21)35/h2-9,30H,29H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42)
InChIKey
TZQHPNMMGIEECH-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.9845 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.99178 244.6
[M+Na]+ 699.97372 256.0
[M+NH4]+ 695.01832 245.9
[M+K]+ 715.94766 204.6
[M-H]- 675.97722 246.8
[M+Na-2H]- 697.95917 220.5
[M]+ 676.98395 247.9
[M]- 676.98505 247.9
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.