CID 3085439

Ns00124920

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CC1=CC2=C(C3=C(C=C(C(=C3C(=O)[C@H]2C(=O)[C@@H]1N)N)C)O)O
InChI
InChI=1S/C16H16N2O4/c1-5-3-7-9(16(22)13(5)18)15(21)11-10(14(7)20)8(19)4-6(2)12(11)17/h3-4,9,13,19-20H,17-18H2,1-2H3/t9-,13+/m0/s1
InChIKey
PJPGYTZLNGKWTD-TVQRCGJNSA-N
Compound name
(2R,9aS)-2,8-diamino-5,10-dihydroxy-3,7-dimethyl-2,9a-dihydroanthracene-1,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 167.7
[M+Na]+ 323.100218 178.4
[M-H]- 299.103724 171.0
[M+NH4]+ 318.144823 183.9
[M+K]+ 339.074158 173.6
[M+H-H2O]+ 283.108260 161.9
[M+HCOO]- 345.109201 185.0
[M+CH3COO]- 359.124851 211.9
[M+Na-2H]- 321.085666 168.4
[M]+ 300.11045142 165.9
[M]- 300.11154858 165.9
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.