CID 117895

26941-42-4

Structural Information

Molecular Formula
C21H16N2O8S
SMILES
COC1=CC=C(C=C1)C2=CC(=C3C(=C2N)C(=O)C4=C(C3=O)C(=CC(=C4O)S(=O)(=O)O)N)O
InChI
InChI=1S/C21H16N2O8S/c1-31-9-4-2-8(3-5-9)10-6-12(24)15-16(18(10)23)21(27)17-14(20(15)26)11(22)7-13(19(17)25)32(28,29)30/h2-7,24-25H,22-23H2,1H3,(H,28,29,30)
InChIKey
BOGQWONBGYJLTF-UHFFFAOYSA-N
Compound name
4,8-diamino-1,5-dihydroxy-7-(4-methoxyphenyl)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.06274 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07002 201.1
[M+Na]+ 479.05196 209.9
[M-H]- 455.05546 205.4
[M+NH4]+ 474.09656 209.0
[M+K]+ 495.02590 205.8
[M+H-H2O]+ 439.06000 193.4
[M+HCOO]- 501.06094 211.6
[M+CH3COO]- 515.07659 235.5
[M+Na-2H]- 477.03741 203.4
[M]+ 456.06219 204.6
[M]- 456.06329 204.6
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