CID 167179

Dtxsid40889639

Structural Information

Molecular Formula
C23H14Cl2N6O11S3
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)N
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)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)
InChIKey
VBWKKLHSIWHSFC-UHFFFAOYSA-N
Compound name
5-amino-8-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfoanilino]-9,10-dioxoanthracene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 210.6
[M+Na]+ 738.91518 223.1
[M-H]- 714.91868 208.6
[M+NH4]+ 733.95978 215.3
[M+K]+ 754.88912 208.2
[M+H-H2O]+ 698.92322 198.4
[M+HCOO]- 760.92416 217.5
[M+CH3COO]- 774.93981 221.7
[M+Na-2H]- 736.90063 227.2
[M]+ 715.92541 240.7
[M]- 715.92651 240.7
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

patents stripe