CID 80747

6370-93-0

Structural Information

Molecular Formula
C16H14N2O16S4
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3NCS(=O)(=O)O)S(=O)(=O)O)O)NCS(=O)(=O)O
InChI
InChI=1S/C16H14N2O16S4/c19-13-7(37(29,30)31)1-5(17-3-35(23,24)25)9-11(13)16(22)10-6(18-4-36(26,27)28)2-8(38(32,33)34)14(20)12(10)15(9)21/h1-2,17-20H,3-4H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
OJLSSPVEXKDPHS-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-9,10-dioxo-4,8-bis(sulfomethylamino)anthracene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

617.9226 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.92988 207.0
[M+Na]+ 640.91182 212.9
[M+NH4]+ 635.95642 209.8
[M+K]+ 656.88576 212.8
[M-H]- 616.91532 203.3
[M+Na-2H]- 638.89727 231.3
[M]+ 617.92205 207.6
[M]- 617.92315 207.6
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