CID 6365171

5517-35-1

Structural Information

Molecular Formula
C27H19NO7S
SMILES
CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)OC3=C(C4=C(C(=C3)O)C(=O)C5=CC=CC=C5C4=O)N
InChI
InChI=1S/C27H19NO7S/c1-15-5-4-6-17(13-15)35-36(32,33)18-11-9-16(10-12-18)34-22-14-21(29)23-24(25(22)28)27(31)20-8-3-2-7-19(20)26(23)30/h2-14,29H,28H2,1H3
InChIKey
GDBXXYSGUYHFMZ-UHFFFAOYSA-N
Compound name
(3-methylphenyl) 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.08823 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.09551 216.9
[M+Na]+ 524.07745 225.1
[M-H]- 500.08095 226.6
[M+NH4]+ 519.12205 224.0
[M+K]+ 540.05139 220.3
[M+H-H2O]+ 484.08549 206.4
[M+HCOO]- 546.08643 229.4
[M+CH3COO]- 560.10208 242.0
[M+Na-2H]- 522.06290 220.3
[M]+ 501.08768 222.1
[M]- 501.08878 222.1
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.