CID 172655

Einecs 274-964-8

Structural Information

Molecular Formula
C23H14Cl2N6O11S3
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)19(32)9-2-1-3-12(43(34,35)36)15(9)20(17)33/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)
InChIKey
JNJRVGKGIHKXBW-UHFFFAOYSA-N
Compound name
8-amino-5-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfoanilino]-9,10-dioxoanthracene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.92596 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.93324 198.1
[M+Na]+ 738.91518 205.1
[M+NH4]+ 733.95978 202.2
[M+K]+ 754.88912 206.3
[M-H]- 714.91868 196.4
[M+Na-2H]- 736.90063 222.1
[M]+ 715.92541 200.0
[M]- 715.92651 200.0
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.