CID 54671203

Dtxsid80992212

Structural Information

Molecular Formula
C22H24N2O8
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKey
SGKRLCUYIXIAHR-AKNGSSGZSA-N
Compound name
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

11755
References

134228
Patents

444.15326 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16054 198.5
[M+Na]+ 467.14248 205.6
[M-H]- 443.14598 199.1
[M+NH4]+ 462.18708 209.6
[M+K]+ 483.11642 204.0
[M+H-H2O]+ 427.15052 192.9
[M+HCOO]- 489.15146 206.0
[M+CH3COO]- 503.16711 239.8
[M+Na-2H]- 465.12793 197.2
[M]+ 444.15271 197.6
[M]- 444.15381 197.6
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

No patent data available for this compound.